1-N,6-N-bis[9-(4-ethylphenyl)carbazol-4-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 170937256

About 1-N,6-N-bis[9-(4-ethylphenyl)carbazol-4-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[9-(4-ethylphenyl)carbazol-4-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 170937256) has the molecular formula C82H74N4 and a molecular weight of 1115.52 g/mol. Its IUPAC name is 1-N,6-N-bis[9-(4-ethylphenyl)carbazol-4-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[9-(4-ethylphenyl)carbazol-4-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: 170937256
• Molecular Formula: C82H74N4
• Molecular Weight: 1115.52 g/mol
• Exact Mass: 1114.59
• IUPAC Name: 1-N,6-N-bis[9-(4-ethylphenyl)carbazol-4-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• SMILES: CCc1ccc(-n2c3ccccc3c3c(N(c4cccc5c4CCCC5)c4cc(C(C)C)c5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c7c7ccccc7n8-c7ccc(CC)cc7)cc(C(C)C)c7ccc4c5c76)cccc32)cc1
• InChI: InChI=1S/C82H74N4/c1-7-53-37-41-57(42-38-53)83-71-29-15-13-27-63(71)81-73(83)33-19-35-75(81)85(69-31-17-23-55-21-9-11-25-59(55)69)77-49-67(51(3)4)61-46-48-66-78(50-68(52(5)6)62-45-47-65(77)79(61)80(62)66)86(70-32-18-24-56-22-10-12-26-60(56)70)76-36-20-34-74-82(76)64-28-14-16-30-72(64)84(74)58-43-39-54(8-2)40-44-58/h13-20,23-24,27-52H,7-12,21-22,25-26H2,1-6H3
• InChIKey: IIVHDNDNIQDZFN-UHFFFAOYSA-N
• XLogP: 22.85
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.52
LogP ≤ 5	22.85
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[9-(4-ethylphenyl)carbazol-4-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[9-(4-ethylphenyl)carbazol-4-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 170937256) is 1-N,6-N-bis[9-(4-ethylphenyl)carbazol-4-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[9-(4-ethylphenyl)carbazol-4-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[9-(4-ethylphenyl)carbazol-4-yl]-3,8-di(propan-2-yl)-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is CCc1ccc(-n2c3ccccc3c3c(N(c4cccc5c4CCCC5)c4cc(C(C)C)c5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c7c7ccccc7n8-c7ccc(CC)cc7)cc(C(C)C)c7ccc4c5c76)cccc32)cc1.

What is the InChIKey of 1-N,6-N-bis[9-(4-ethylphenyl)carbazol-4-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 IIVHDNDNIQDZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74N4/c1-7-53-37-41-57(42-38-53)83-71-29-15-13-27-63(71)81-73(83)33-19-35-75(81)85(69-31-17-23-55-21-9-11-25-59(55)69)77-49-67(51(3)4)61-46-48-66-78(50-68(52(5)6)62-45-47-65(77)79(61)80(62)66)86(70-32-18-24-56-22-10-12-26-60(56)70)76-36-20-34-74-82(76)64-28-14-16-30-72(64)84(74)58-43-39-54(8-2)40-44-58/h13-20,23-24,27-52H,7-12,21-22,25-26H2,1-6H3.

What are the key properties of 1-N,6-N-bis[9-(4-ethylphenyl)carbazol-4-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[9-(4-ethylphenyl)carbazol-4-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 22.85, 12 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[9-(4-ethylphenyl)carbazol-4-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 170937256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).