1-N,6-N-bis[9-(3-methylphenyl)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

C80H70N4 — CID 170937297

About 1-N,6-N-bis[9-(3-methylphenyl)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-(3-methylphenyl)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 170937297) has the molecular formula C80H70N4 and a molecular weight of 1087.47 g/mol. Its IUPAC name is 1-N,6-N-bis[9-(3-methylphenyl)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-(3-methylphenyl)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: 170937297
• Molecular Formula: C80H70N4
• Molecular Weight: 1087.47 g/mol
• Exact Mass: 1086.56
• IUPAC Name: 1-N,6-N-bis[9-(3-methylphenyl)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: Cc1cccc(-n2c3ccccc3c3c(N(c4cccc5c4CCCC5)c4cc(C(C)C)c5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c7c7ccccc7n8-c7cccc(C)c7)cc(C(C)C)c7ccc4c5c76)cccc32)c1
• InChI: InChI=1S/C80H70N4/c1-49(2)65-47-75(83(67-35-17-25-53-23-7-9-29-57(53)67)73-39-19-37-71-79(73)61-31-11-13-33-69(61)81(71)55-27-15-21-51(5)45-55)63-44-42-60-66(50(3)4)48-76(64-43-41-59(65)77(63)78(60)64)84(68-36-18-26-54-24-8-10-30-58(54)68)74-40-20-38-72-80(74)62-32-12-14-34-70(62)82(72)56-28-16-22-52(6)46-56/h11-22,25-28,31-50H,7-10,23-24,29-30H2,1-6H3
• InChIKey: VTVKIBOSYDDMRX-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[9-(3-methylphenyl)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-(3-methylphenyl)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 170937297) is 1-N,6-N-bis[9-(3-methylphenyl)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-(3-methylphenyl)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-(3-methylphenyl)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 Cc1cccc(-n2c3ccccc3c3c(N(c4cccc5c4CCCC5)c4cc(C(C)C)c5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c7c7ccccc7n8-c7cccc(C)c7)cc(C(C)C)c7ccc4c5c76)cccc32)c1.

What is the InChIKey of 1-N,6-N-bis[9-(3-methylphenyl)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 VTVKIBOSYDDMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H70N4/c1-49(2)65-47-75(83(67-35-17-25-53-23-7-9-29-57(53)67)73-39-19-37-71-79(73)61-31-11-13-33-69(61)81(71)55-27-15-21-51(5)45-55)63-44-42-60-66(50(3)4)48-76(64-43-41-59(65)77(63)78(60)64)84(68-36-18-26-54-24-8-10-30-58(54)68)74-40-20-38-72-80(74)62-32-12-14-34-70(62)82(72)56-28-16-22-52(6)46-56/h11-22,25-28,31-50H,7-10,23-24,29-30H2,1-6H3.

What are the key properties of 1-N,6-N-bis[9-(3-methylphenyl)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-(3-methylphenyl)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 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[9-(3-methylphenyl)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 170937297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).