24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene

C55H30N2 — CID 153419754

IUPAC24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3c4cccc5c6c(-c7ccccc7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccccc7)c6c(cc32)c54)cc1
InChIInChI=1S/C55H30N2/c1-56-34-26-28-35(29-27-34)57-46-25-11-10-20-39(46)52-40-22-13-24-42-51(40)45(31-47(52)57)55-48(32-14-4-2-5-15-32)44-30-43-37-19-9-8-18-36(37)38-21-12-23-41(50(38)43)53(44)49(54(42)55)33-16-6-3-7-17-33/h2-31H
InChIKeyVWIMQIZBGQYIAR-UHFFFAOYSA-N
MW718.86 g/mol
LogP15.62
Rot. Bonds3

About 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene

24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene (PubChem CID 153419754) has the molecular formula C55H30N2 and a molecular weight of 718.86 g/mol. Its IUPAC name is 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene.

Molecular Properties

Compound Name24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene
PubChem CID153419754
Molecular FormulaC55H30N2
Molecular Weight718.86 g/mol
Exact Mass718.24
IUPAC Name24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3c4cccc5c6c(-c7ccccc7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccccc7)c6c(cc32)c54)cc1
InChIInChI=1S/C55H30N2/c1-56-34-26-28-35(29-27-34)57-46-25-11-10-20-39(46)52-40-22-13-24-42-51(40)45(31-47(52)57)55-48(32-14-4-2-5-15-32)44-30-43-37-19-9-8-18-36(37)38-21-12-23-41(50(38)43)53(44)49(54(42)55)33-16-6-3-7-17-33/h2-31H
InChIKeyVWIMQIZBGQYIAR-UHFFFAOYSA-N
XLogP15.62
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene with MolForge

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Related Compounds

3,19,24-triphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25(30),26,28,32(36),33-octadecaene-27-carbonitrile
CID 139384870
3,19-diphenylundecacyclo[19.19.1.15,9.02,20.04,18.010,15.023,36.024,29.030,35.037,41.016,42]dotetraconta-1(40),2,4(18),5,7,9(42),10,12,14,16,19,21(41),22,24,26,28,30,32,34,36,38-henicosaene
CID 142318881
16-isocyano-19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene
CID 153474147
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(4-isocyanophenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166592078
30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
CID 118603537
9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336176
3,7,15-triphenyloctacyclo[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 58068171
9-(4-benzo[b]triphenylen-9-ylphenyl)carbazole
CID 126617968
3,19,29-triphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaene
CID 123525699
3,19,28-triphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaene
CID 123320260
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
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

Frequently Asked Questions

What is the IUPAC name of 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene?
The IUPAC name of 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene (CID 153419754) is 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene.
What is the SMILES notation for 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene?
The canonical SMILES for 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene is [C-]#[N+]c1ccc(-n2c3ccccc3c3c4cccc5c6c(-c7ccccc7)c7c(cc8c9ccccc9c9cccc7c98)c(-c7ccccc7)c6c(cc32)c54)cc1.
What is the InChIKey of 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene?
The InChIKey is VWIMQIZBGQYIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H30N2/c1-56-34-26-28-35(29-27-34)57-46-25-11-10-20-39(46)52-40-22-13-24-42-51(40)45(31-47(52)57)55-48(32-14-4-2-5-15-32)44-30-43-37-19-9-8-18-36(37)38-21-12-23-41(50(38)43)53(44)49(54(42)55)33-16-6-3-7-17-33/h2-31H.
What are the key properties of 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene?
24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene has a molecular weight of 718.86 g/mol, XLogP of 15.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(4-isocyanophenyl)-3,19-diphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25,27,29,32(36),33-octadecaene is sourced from PubChem (CID 153419754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).