8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine

C88H54N12 — CID 170534691

IUPAC8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine
SMILESc1ccc(N(c2ccccc2)c2cnc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)cc4c5c6nc7c8ncccc8c8cccnc8c7nc6c6c7cc(N(c8ccccc8)c8ccccc8)cc8c9cc(N(c%10ccccc%10)c%10ccccc%10)cnc9n(c87)c6c5n3c24)cc1
InChIInChI=1S/C88H54N12/c1-9-27-55(28-10-1)95(56-29-11-2-12-30-56)63-47-69-71-51-65(97(59-35-17-5-18-36-59)60-37-19-6-20-38-60)53-91-87(71)99-83(69)73(49-63)75-79-80(94-82-78-68(44-26-46-90-78)67-43-25-45-89-77(67)81(82)93-79)76-74-50-64(96(57-31-13-3-14-32-57)58-33-15-4-16-34-58)48-70-72-52-66(54-92-88(72)100(84(70)74)86(76)85(75)99)98(61-39-21-7-22-40-61)62-41-23-8-24-42-62/h1-54H
InChIKeyGHQQCYWNQLFGCX-UHFFFAOYSA-N
MW1279.48 g/mol
LogP22.85
Rot. Bonds12

About 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine

8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine (PubChem CID 170534691) has the molecular formula C88H54N12 and a molecular weight of 1279.48 g/mol. Its IUPAC name is 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine.

Molecular Properties

Compound Name8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine
PubChem CID170534691
Molecular FormulaC88H54N12
Molecular Weight1279.48 g/mol
Exact Mass1278.46
IUPAC Name8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine
SMILESc1ccc(N(c2ccccc2)c2cnc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)cc4c5c6nc7c8ncccc8c8cccnc8c7nc6c6c7cc(N(c8ccccc8)c8ccccc8)cc8c9cc(N(c%10ccccc%10)c%10ccccc%10)cnc9n(c87)c6c5n3c24)cc1
InChIInChI=1S/C88H54N12/c1-9-27-55(28-10-1)95(56-29-11-2-12-30-56)63-47-69-71-51-65(97(59-35-17-5-18-36-59)60-37-19-6-20-38-60)53-91-87(71)99-83(69)73(49-63)75-79-80(94-82-78-68(44-26-46-90-78)67-43-25-45-89-77(67)81(82)93-79)76-74-50-64(96(57-31-13-3-14-32-57)58-33-15-4-16-34-58)48-70-72-52-66(54-92-88(72)100(84(70)74)86(76)85(75)99)98(61-39-21-7-22-40-61)62-41-23-8-24-42-62/h1-54H
InChIKeyGHQQCYWNQLFGCX-UHFFFAOYSA-N
XLogP22.85
TPSA99.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.48
LogP ≤ 522.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine with MolForge

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Related Compounds

8,13,38,43-tetraphenyl-1,4,6,18,24,27,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2,5(10),6,8,11(48),12,14,16,18,20(25),21,23,26(31),27,29,32,34,36,38,40(47),41(46),42,44-tricosaene
CID 170534670
1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetracarbonitrile
CID 170534740
8-N,8-N,13-N,13-N,43-N,43-N,38-heptakis-phenyl-1,4,18,33-tetrazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2,5(10),6,8,11(48),12,14,16,18,20,22,24,26,28,30,32,34,36,38,40(47),41(46),42,44-tricosaene-8,13,43-triamine
CID 170534751
1,4,18,21,30,33-hexazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5,7,9,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41,43,45-tricosaene
CID 170534675
6-N,16-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031794
6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine
CID 155448302
9-[4-methyl-3,5-bis(1,10-phenanthrolin-5-yl)phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 130352950
N-(10-methylanthracen-9-yl)-N-phenylpyrido[2,3-g]quinolin-3-amine
CID 163476821
N-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
CID 163867138
4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline
CID 102314208
N,N-diphenyl-4-quinolin-8-ylaniline
CID 122210729
N,N-diphenyl-19,22,24-triazaundecacyclo[22.14.1.14,12.02,23.03,20.05,10.013,18.025,34.028,33.035,39.019,40]tetraconta-1(38),2,4(40),5,7,9,11,13,15,17,20,22,25(34),26,28,30,32,35(39),36-nonadecaen-26-amine
CID 169057203

Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine?
The IUPAC name of 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine (CID 170534691) is 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine.
What is the SMILES notation for 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine?
The canonical SMILES for 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine is c1ccc(N(c2ccccc2)c2cnc3c(c2)c2cc(N(c4ccccc4)c4ccccc4)cc4c5c6nc7c8ncccc8c8cccnc8c7nc6c6c7cc(N(c8ccccc8)c8ccccc8)cc8c9cc(N(c%10ccccc%10)c%10ccccc%10)cnc9n(c87)c6c5n3c24)cc1.
What is the InChIKey of 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine?
The InChIKey is GHQQCYWNQLFGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H54N12/c1-9-27-55(28-10-1)95(56-29-11-2-12-30-56)63-47-69-71-51-65(97(59-35-17-5-18-36-59)60-37-19-6-20-38-60)53-91-87(71)99-83(69)73(49-63)75-79-80(94-82-78-68(44-26-46-90-78)67-43-25-45-89-77(67)81(82)93-79)76-74-50-64(96(57-31-13-3-14-32-57)58-33-15-4-16-34-58)48-70-72-52-66(54-92-88(72)100(84(70)74)86(76)85(75)99)98(61-39-21-7-22-40-61)62-41-23-8-24-42-62/h1-54H.
What are the key properties of 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine?
8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine has a molecular weight of 1279.48 g/mol, XLogP of 22.85, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N,13-N,13-N,38-N,38-N,43-N,43-N-octakis-phenyl-1,4,6,18,21,30,33,45-octazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5(10),6,8,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41(46),42,44-tricosaene-8,13,38,43-tetramine is sourced from PubChem (CID 170534691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).