4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile

C224H120N8 — CID 158165150

IUPAC4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2)c(C#N)c1.N#Cc1ccc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2)cc1C#N.[C-]#[N+]c1cc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6ccccc6)c5c5cccc3c54)c2)ccc1C#N.[C-]#[N+]c1cc(C#N)ccc1-c1cccc(-c2ccc3c4c(-c5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5ccccc5)c4c4cccc2c43)c1
InChIInChI=1S/4C56H30N2/c1-58-49-29-33(32-57)25-26-39(49)37-18-10-17-36(30-37)38-27-28-46-52-42(38)21-11-24-45(52)55-50(34-13-4-2-5-14-34)48-31-47-41-20-9-8-19-40(41)43-22-12-23-44(53(43)47)54(48)51(56(46)55)35-15-6-3-7-16-35;1-58-49-30-36(25-26-38(49)32-57)35-17-10-18-37(29-35)39-27-28-46-52-42(39)21-11-24-45(52)55-50(33-13-4-2-5-14-33)48-31-47-41-20-9-8-19-40(41)43-22-12-23-44(53(43)47)54(48)51(56(46)55)34-15-6-3-7-16-34;57-31-33-24-25-39(38(28-33)32-58)36-16-9-17-37(29-36)40-26-27-47-52-43(40)20-10-23-46(52)56-51(35-14-5-2-6-15-35)54-45-22-11-21-44-41-18-7-8-19-42(41)48(53(44)45)30-49(54)50(55(47)56)34-12-3-1-4-13-34;57-31-38-25-24-36(29-39(38)32-58)35-16-9-17-37(28-35)40-26-27-47-52-43(40)20-10-23-46(52)56-51(34-14-5-2-6-15-34)54-45-22-11-21-44-41-18-7-8-19-42(41)48(53(44)45)30-49(54)50(55(47)56)33-12-3-1-4-13-33/h2*2-31H;2*1-30H
InChIKeyFWTCYUDKUUGJKL-UHFFFAOYSA-N
MW2923.48 g/mol
LogP61.54
Rot. Bonds16

About 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile

4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile (PubChem CID 158165150) has the molecular formula C224H120N8 and a molecular weight of 2923.48 g/mol. Its IUPAC name is 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile
PubChem CID158165150
Molecular FormulaC224H120N8
Molecular Weight2923.48 g/mol
Exact Mass2920.96
IUPAC Name4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2)c(C#N)c1.N#Cc1ccc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2)cc1C#N.[C-]#[N+]c1cc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6ccccc6)c5c5cccc3c54)c2)ccc1C#N.[C-]#[N+]c1cc(C#N)ccc1-c1cccc(-c2ccc3c4c(-c5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5ccccc5)c4c4cccc2c43)c1
InChIInChI=1S/4C56H30N2/c1-58-49-29-33(32-57)25-26-39(49)37-18-10-17-36(30-37)38-27-28-46-52-42(38)21-11-24-45(52)55-50(34-13-4-2-5-14-34)48-31-47-41-20-9-8-19-40(41)43-22-12-23-44(53(43)47)54(48)51(56(46)55)35-15-6-3-7-16-35;1-58-49-30-36(25-26-38(49)32-57)35-17-10-18-37(29-35)39-27-28-46-52-42(39)21-11-24-45(52)55-50(33-13-4-2-5-14-33)48-31-47-41-20-9-8-19-40(41)43-22-12-23-44(53(43)47)54(48)51(56(46)55)34-15-6-3-7-16-34;57-31-33-24-25-39(38(28-33)32-58)36-16-9-17-37(29-36)40-26-27-47-52-43(40)20-10-23-46(52)56-51(35-14-5-2-6-15-35)54-45-22-11-21-44-41-18-7-8-19-42(41)48(53(44)45)30-49(54)50(55(47)56)34-12-3-1-4-13-34;57-31-38-25-24-36(29-39(38)32-58)35-16-9-17-37(28-35)40-26-27-47-52-43(40)20-10-23-46(52)56-51(34-14-5-2-6-15-34)54-45-22-11-21-44-41-18-7-8-19-42(41)48(53(44)45)30-49(54)50(55(47)56)33-12-3-1-4-13-33/h2*2-31H;2*1-30H
InChIKeyFWTCYUDKUUGJKL-UHFFFAOYSA-N
XLogP61.54
TPSA151.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms232
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002923.48
LogP ≤ 561.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile with MolForge

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Related Compounds

3-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzonitrile
CID 89257440
4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile
CID 89257471
3,15-diphenyl-10-(6-phenylnaphthalen-2-yl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 153419758
4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-(trifluoromethyl)benzonitrile
CID 89257504
3-[15-(3-isocyano-5-phenylphenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]-5-phenylbenzonitrile
CID 156680891
3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenol
CID 89257518
2-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-8-phenyldibenzothiophene
CID 164944459
4-(3,19-diphenyl-30-decacyclo[19.15.1.15,9.02,20.04,18.010,15.025,37.026,35.027,32.016,38]octatriaconta-1(37),2,4(18),5,7,9(38),10,12,14,16,19,21,23,25,27(32),28,30,33,35-nonadecaenyl)benzonitrile
CID 155283408
3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile
CID 89280877
3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile
CID 156680894
3-[3-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-isocyanophenyl]-7,12-diphenylbenzo[k]fluoranthene;3-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-(4-isocyanophenyl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 159586697
8-(3,5-diphenylphenyl)-3-phenyl-15-(2-phenylphenyl)octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaene
CID 58068343

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile?
The IUPAC name of 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile (CID 158165150) is 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile.
What is the SMILES notation for 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile?
The canonical SMILES for 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile is N#Cc1ccc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2)c(C#N)c1.N#Cc1ccc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6cc7c8ccccc8c8cccc(c6c(-c6ccccc6)c5c5cccc3c45)c87)c2)cc1C#N.[C-]#[N+]c1cc(-c2cccc(-c3ccc4c5c(-c6ccccc6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6ccccc6)c5c5cccc3c54)c2)ccc1C#N.[C-]#[N+]c1cc(C#N)ccc1-c1cccc(-c2ccc3c4c(-c5ccccc5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5ccccc5)c4c4cccc2c43)c1.
What is the InChIKey of 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile?
The InChIKey is FWTCYUDKUUGJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C56H30N2/c1-58-49-29-33(32-57)25-26-39(49)37-18-10-17-36(30-37)38-27-28-46-52-42(38)21-11-24-45(52)55-50(34-13-4-2-5-14-34)48-31-47-41-20-9-8-19-40(41)43-22-12-23-44(53(43)47)54(48)51(56(46)55)35-15-6-3-7-16-35;1-58-49-30-36(25-26-38(49)32-57)35-17-10-18-37(29-35)39-27-28-46-52-42(39)21-11-24-45(52)55-50(33-13-4-2-5-14-33)48-31-47-41-20-9-8-19-40(41)43-22-12-23-44(53(43)47)54(48)51(56(46)55)34-15-6-3-7-16-34;57-31-33-24-25-39(38(28-33)32-58)36-16-9-17-37(29-36)40-26-27-47-52-43(40)20-10-23-46(52)56-51(35-14-5-2-6-15-35)54-45-22-11-21-44-41-18-7-8-19-42(41)48(53(44)45)30-49(54)50(55(47)56)34-12-3-1-4-13-34;57-31-38-25-24-36(29-39(38)32-58)35-16-9-17-37(28-35)40-26-27-47-52-43(40)20-10-23-46(52)56-51(34-14-5-2-6-15-34)54-45-22-11-21-44-41-18-7-8-19-42(41)48(53(44)45)30-49(54)50(55(47)56)33-12-3-1-4-13-33/h2*2-31H;2*1-30H.
What are the key properties of 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile?
4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile has a molecular weight of 2923.48 g/mol, XLogP of 61.54, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,2-dicarbonitrile;4-[3-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]benzene-1,3-dicarbonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-2-isocyanobenzonitrile;4-[3-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)phenyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 158165150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).