3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C139H80N6 — CID 160621949

About 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 160621949) has the molecular formula C139H80N6 and a molecular weight of 1834.21 g/mol. Its IUPAC name is 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

• Compound Name: 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• PubChem CID: 160621949
• Molecular Formula: C139H80N6
• Molecular Weight: 1834.21 g/mol
• Exact Mass: 1832.64
• IUPAC Name: 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• SMILES: [C-]#[N+]c1ccc2c3c1ccc1cc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc(c13)n2-c1ccccc1.[C-]#[N+]c1ccc2c3c1ccc1cc(-c4cc5c6ccccc6c(-c6ccccc6)cc5c5ccccc45)cc(c13)n2-c1ccccc1.[C-]#[N+]c1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1
• InChI: InChI=1S/C49H28N2.2C45H26N2/c1-50-45-24-25-46-49-40(45)23-22-31-26-32(27-47(48(31)49)51(46)33-14-3-2-4-15-33)41-28-43-39-20-10-9-19-38(39)42(29-44(43)37-18-8-7-17-36(37)41)35-21-11-13-30-12-5-6-16-34(30)35;1-46-41-22-23-42-45-36(41)21-20-29-24-30(25-43(44(29)45)47(42)31-14-6-3-7-15-31)38-27-40-34-18-10-8-16-32(34)37(28-12-4-2-5-13-28)26-39(40)35-19-11-9-17-33(35)38;1-46-41-23-24-42-45-38(41)22-20-31-25-32(26-43(44(31)45)47(42)33-10-3-2-4-11-33)28-15-17-30(18-16-28)39-27-40-34-12-6-5-9-29(34)19-21-37(40)35-13-7-8-14-36(35)39/h2-29H;2*2-27H
• InChIKey: RGUWECSFSMVKCM-UHFFFAOYSA-N
• XLogP: 39.31
• TPSA: 27.87 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1834.21
LogP ≤ 5	39.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The IUPAC name of 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 160621949) is 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

What is the SMILES notation for 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The canonical SMILES for 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is [C-]#[N+]c1ccc2c3c1ccc1cc(-c4cc5c6ccccc6c(-c6cccc7ccccc67)cc5c5ccccc45)cc(c13)n2-c1ccccc1.[C-]#[N+]c1ccc2c3c1ccc1cc(-c4cc5c6ccccc6c(-c6ccccc6)cc5c5ccccc45)cc(c13)n2-c1ccccc1.[C-]#[N+]c1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1.

What is the InChIKey of 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The InChIKey is RGUWECSFSMVKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2.2C45H26N2/c1-50-45-24-25-46-49-40(45)23-22-31-26-32(27-47(48(31)49)51(46)33-14-3-2-4-15-33)41-28-43-39-20-10-9-19-38(39)42(29-44(43)37-18-8-7-17-36(37)41)35-21-11-13-30-12-5-6-16-34(30)35;1-46-41-22-23-42-45-36(41)21-20-29-24-30(25-43(44(29)45)47(42)31-14-6-3-7-15-31)38-27-40-34-18-10-8-16-32(34)37(28-12-4-2-5-13-28)26-39(40)35-19-11-9-17-33(35)38;1-46-41-23-24-42-45-38(41)22-20-31-25-32(26-43(44(31)45)47(42)33-10-3-2-4-11-33)28-15-17-30(18-16-28)39-27-40-34-12-6-5-9-29(34)19-21-37(40)35-13-7-8-14-36(35)39/h2-29H;2*2-27H.

What are the key properties of 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 1834.21 g/mol, XLogP of 39.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 160621949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).