3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

C84H78N4 — CID 170937294

About 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 170937294) has the molecular formula C84H78N4 and a molecular weight of 1143.58 g/mol. Its IUPAC name is 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• PubChem CID: 170937294
• Molecular Formula: C84H78N4
• Molecular Weight: 1143.58 g/mol
• Exact Mass: 1142.62
• IUPAC Name: 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1ccc(-n2c3ccccc3c3c(N(c4cccc5c4CCCC5)c4cc(C(C)C)c5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c7c7ccccc7n8-c7ccc(C(C)C)cc7)cc(C(C)C)c7ccc4c5c76)cccc32)cc1
• InChI: InChI=1S/C84H78N4/c1-51(2)55-37-41-59(42-38-55)85-73-29-15-13-27-65(73)83-75(85)33-19-35-77(83)87(71-31-17-23-57-21-9-11-25-61(57)71)79-49-69(53(5)6)63-46-48-68-80(50-70(54(7)8)64-45-47-67(79)81(63)82(64)68)88(72-32-18-24-58-22-10-12-26-62(58)72)78-36-20-34-76-84(78)66-28-14-16-30-74(66)86(76)60-43-39-56(40-44-60)52(3)4/h13-20,23-24,27-54H,9-12,21-22,25-26H2,1-8H3
• InChIKey: BLHUFFPVICNWDS-UHFFFAOYSA-N
• XLogP: 23.97
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.58
LogP ≤ 5	23.97
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 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The IUPAC name of 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 170937294) is 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.

What is the SMILES notation for 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The canonical SMILES for 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is CC(C)c1ccc(-n2c3ccccc3c3c(N(c4cccc5c4CCCC5)c4cc(C(C)C)c5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c7c7ccccc7n8-c7ccc(C(C)C)cc7)cc(C(C)C)c7ccc4c5c76)cccc32)cc1.

What is the InChIKey of 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?

The InChIKey is BLHUFFPVICNWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78N4/c1-51(2)55-37-41-59(42-38-55)85-73-29-15-13-27-65(73)83-75(85)33-19-35-77(83)87(71-31-17-23-57-21-9-11-25-61(57)71)79-49-69(53(5)6)63-46-48-68-80(50-70(54(7)8)64-45-47-67(79)81(63)82(64)68)88(72-32-18-24-58-22-10-12-26-62(58)72)78-36-20-34-76-84(78)66-28-14-16-30-74(66)86(76)60-43-39-56(40-44-60)52(3)4/h13-20,23-24,27-54H,9-12,21-22,25-26H2,1-8H3.

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

3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine has a molecular weight of 1143.58 g/mol, XLogP of 23.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(4-propan-2-ylphenyl)carbazol-4-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 170937294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).