6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

C82H74N4 — CID 170937250

About 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 170937250) has the molecular formula C82H74N4 and a molecular weight of 1115.52 g/mol. Its IUPAC name is 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• PubChem CID: 170937250
• Molecular Formula: C82H74N4
• Molecular Weight: 1115.52 g/mol
• Exact Mass: 1114.59
• IUPAC Name: 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• SMILES: Cc1cc2c(c(C)c1N(c1cccc3c1CCCC3)c1cc(C(C)C)c3ccc4c(N(c5cccc6c5CCCC6)c5c(C)cc6c7ccccc7n(-c7ccccc7)c6c5C)cc(C(C)C)c5ccc1c3c54)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C82H74N4/c1-49(2)67-47-74(85(70-39-23-27-55-25-15-17-33-59(55)70)80-52(6)46-76-77(53(80)7)64-36-20-22-38-73(64)83(76)57-29-11-9-12-30-57)65-43-41-63-68(50(3)4)48-75(66-44-42-62(67)78(65)79(63)66)86(71-40-24-28-56-26-16-18-34-60(56)71)81-51(5)45-69-61-35-19-21-37-72(61)84(82(69)54(81)8)58-31-13-10-14-32-58/h9-14,19-24,27-32,35-50H,15-18,25-26,33-34H2,1-8H3
• InChIKey: KKTRBYSBGTUIKW-UHFFFAOYSA-N
• XLogP: 22.96
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.52
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The IUPAC name of 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 170937250) is 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.

What is the SMILES notation for 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The canonical SMILES for 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is Cc1cc2c(c(C)c1N(c1cccc3c1CCCC3)c1cc(C(C)C)c3ccc4c(N(c5cccc6c5CCCC6)c5c(C)cc6c7ccccc7n(-c7ccccc7)c6c5C)cc(C(C)C)c5ccc1c3c54)c1ccccc1n2-c1ccccc1.

What is the InChIKey of 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The InChIKey is KKTRBYSBGTUIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74N4/c1-49(2)67-47-74(85(70-39-23-27-55-25-15-17-33-59(55)70)80-52(6)46-76-77(53(80)7)64-36-20-22-38-73(64)83(76)57-29-11-9-12-30-57)65-43-41-63-68(50(3)4)48-75(66-44-42-62(67)78(65)79(63)66)86(71-40-24-28-56-26-16-18-34-60(56)71)81-51(5)45-69-61-35-19-21-37-72(61)84(82(69)54(81)8)58-31-13-10-14-32-58/h9-14,19-24,27-32,35-50H,15-18,25-26,33-34H2,1-8H3.

What are the key properties of 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine has a molecular weight of 1115.52 g/mol, XLogP of 22.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(1,3-dimethyl-9-phenylcarbazol-2-yl)-1-N-(2,4-dimethyl-9-phenylcarbazol-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 170937250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).