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

C80H70N4 — CID 170937259

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

1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-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 170937259) has the molecular formula C80H70N4 and a molecular weight of 1087.47 g/mol. Its IUPAC name is 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-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: 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-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: 170937259
• Molecular Formula: C80H70N4
• Molecular Weight: 1087.47 g/mol
• Exact Mass: 1086.56
• IUPAC Name: 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• SMILES: Cc1cc(N(c2cccc3c2CCCC3)c2cc(C(C)C)c3ccc4c(N(c5cc(C)c6c7ccccc7n(-c7ccccc7)c6c5)c5cccc6c5CCCC6)cc(C(C)C)c5ccc2c3c54)cc2c1c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C80H70N4/c1-49(2)67-47-73(83(69-37-21-25-53-23-13-15-31-59(53)69)57-43-51(5)77-63-33-17-19-35-71(63)81(75(77)45-57)55-27-9-7-10-28-55)65-42-40-62-68(50(3)4)48-74(66-41-39-61(67)79(65)80(62)66)84(70-38-22-26-54-24-14-16-32-60(54)70)58-44-52(6)78-64-34-18-20-36-72(64)82(76(78)46-58)56-29-11-8-12-30-56/h7-12,17-22,25-30,33-50H,13-16,23-24,31-32H2,1-6H3
• InChIKey: HGUWOAZUKCIFSZ-UHFFFAOYSA-N
• XLogP: 22.34
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.47
LogP ≤ 5	22.34
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 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-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 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 170937259) is 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-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 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-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 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is Cc1cc(N(c2cccc3c2CCCC3)c2cc(C(C)C)c3ccc4c(N(c5cc(C)c6c7ccccc7n(-c7ccccc7)c6c5)c5cccc6c5CCCC6)cc(C(C)C)c5ccc2c3c54)cc2c1c1ccccc1n2-c1ccccc1.

What is the InChIKey of 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-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 HGUWOAZUKCIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70N4/c1-49(2)67-47-73(83(69-37-21-25-53-23-13-15-31-59(53)69)57-43-51(5)77-63-33-17-19-35-71(63)81(75(77)45-57)55-27-9-7-10-28-55)65-42-40-62-68(50(3)4)48-74(66-41-39-61(67)79(65)80(62)66)84(70-38-22-26-54-24-14-16-32-60(54)70)58-44-52(6)78-64-34-18-20-36-72(64)82(76(78)46-58)56-29-11-8-12-30-56/h7-12,17-22,25-30,33-50H,13-16,23-24,31-32H2,1-6H3.

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

1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-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 1087.47 g/mol, XLogP of 22.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(4-methyl-9-phenylcarbazol-2-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 170937259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).