1-N,6-N-bis[9-(3-methylphenyl)carbazol-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

C74H58N4 — CID 170937325

About 1-N,6-N-bis[9-(3-methylphenyl)carbazol-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-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 170937325) has the molecular formula C74H58N4 and a molecular weight of 1003.31 g/mol. Its IUPAC name is 1-N,6-N-bis[9-(3-methylphenyl)carbazol-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-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• PubChem CID: 170937325
• Molecular Formula: C74H58N4
• Molecular Weight: 1003.31 g/mol
• Exact Mass: 1002.47
• IUPAC Name: 1-N,6-N-bis[9-(3-methylphenyl)carbazol-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• SMILES: Cc1cccc(-n2c3ccccc3c3ccc(N(c4cccc5c4CCCC5)c4ccc5ccc6c(N(c7ccc8c9ccccc9n(-c9cccc(C)c9)c8c7)c7cccc8c7CCCC8)ccc7ccc4c5c76)cc32)c1
• InChI: InChI=1S/C74H58N4/c1-47-15-11-21-53(43-47)77-67-27-9-7-25-59(67)61-39-35-55(45-71(61)77)75(65-29-13-19-49-17-3-5-23-57(49)65)69-41-33-51-32-38-64-70(42-34-52-31-37-63(69)73(51)74(52)64)76(66-30-14-20-50-18-4-6-24-58(50)66)56-36-40-62-60-26-8-10-28-68(60)78(72(62)46-56)54-22-12-16-48(2)44-54/h7-16,19-22,25-46H,3-6,17-18,23-24H2,1-2H3
• InChIKey: VZQHJDZXVHZJBJ-UHFFFAOYSA-N
• XLogP: 20.09
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.31
LogP ≤ 5	20.09
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-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-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 170937325) is 1-N,6-N-bis[9-(3-methylphenyl)carbazol-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-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-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is Cc1cccc(-n2c3ccccc3c3ccc(N(c4cccc5c4CCCC5)c4ccc5ccc6c(N(c7ccc8c9ccccc9n(-c9cccc(C)c9)c8c7)c7cccc8c7CCCC8)ccc7ccc4c5c76)cc32)c1.

What is the InChIKey of 1-N,6-N-bis[9-(3-methylphenyl)carbazol-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The InChIKey is VZQHJDZXVHZJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58N4/c1-47-15-11-21-53(43-47)77-67-27-9-7-25-59(67)61-39-35-55(45-71(61)77)75(65-29-13-19-49-17-3-5-23-57(49)65)69-41-33-51-32-38-64-70(42-34-52-31-37-63(69)73(51)74(52)64)76(66-30-14-20-50-18-4-6-24-58(50)66)56-36-40-62-60-26-8-10-28-68(60)78(72(62)46-56)54-22-12-16-48(2)44-54/h7-16,19-22,25-46H,3-6,17-18,23-24H2,1-2H3.

What are the key properties of 1-N,6-N-bis[9-(3-methylphenyl)carbazol-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-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine has a molecular weight of 1003.31 g/mol, XLogP of 20.09, 8 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-2-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 170937325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).