1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

C80H70N4 — CID 174199656

About 1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 174199656) has the molecular formula C80H70N4 and a molecular weight of 1087.47 g/mol. Its IUPAC name is 1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-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-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• PubChem CID: 174199656
• Molecular Formula: C80H70N4
• Molecular Weight: 1087.47 g/mol
• Exact Mass: 1086.56
• IUPAC Name: 1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• SMILES: CCCc1cc(N(c2cccc3c2CCCC3)c2cccc3c4ccccc4n(-c4ccc(C)cc4)c23)c2ccc3c(CCC)cc(N(c4cccc5c4CCCC5)c4cccc5c6ccccc6n(-c6ccc(C)cc6)c45)c4ccc1c2c34
• InChI: InChI=1S/C80H70N4/c1-5-19-55-49-75(83(69-33-15-23-53-21-7-9-25-59(53)69)73-35-17-29-65-63-27-11-13-31-71(63)81(79(65)73)57-41-37-51(3)38-42-57)67-48-46-62-56(20-6-2)50-76(68-47-45-61(55)77(67)78(62)68)84(70-34-16-24-54-22-8-10-26-60(54)70)74-36-18-30-66-64-28-12-14-32-72(64)82(80(66)74)58-43-39-52(4)40-44-58/h11-18,23-24,27-50H,5-10,19-22,25-26H2,1-4H3
• InChIKey: ZPJGNSSUHGSGRK-UHFFFAOYSA-N
• XLogP: 22.00
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.47
LogP ≤ 5	22.00
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-methylphenyl)carbazol-1-yl]-3,8-dipropyl-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-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 174199656) is 1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-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-methylphenyl)carbazol-1-yl]-3,8-dipropyl-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-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is CCCc1cc(N(c2cccc3c2CCCC3)c2cccc3c4ccccc4n(-c4ccc(C)cc4)c23)c2ccc3c(CCC)cc(N(c4cccc5c4CCCC5)c4cccc5c6ccccc6n(-c6ccc(C)cc6)c45)c4ccc1c2c34.

What is the InChIKey of 1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

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

What are the key properties of 1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

1-N,6-N-bis[9-(4-methylphenyl)carbazol-1-yl]-3,8-dipropyl-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 22.00, 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-methylphenyl)carbazol-1-yl]-3,8-dipropyl-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 174199656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).