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

C84H78N4 — CID 170937258

About 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(3-propan-2-ylphenyl)carbazol-1-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-(3-propan-2-ylphenyl)carbazol-1-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 170937258) 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-(3-propan-2-ylphenyl)carbazol-1-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-(3-propan-2-ylphenyl)carbazol-1-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• PubChem CID: 170937258
• 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-(3-propan-2-ylphenyl)carbazol-1-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cccc(-n2c3ccccc3c3cccc(N(c4cccc5c4CCCC5)c4cc(C(C)C)c5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c9ccccc9n(-c9cccc(C(C)C)c9)c78)cc(C(C)C)c7ccc4c5c76)c32)c1
• InChI: InChI=1S/C84H78N4/c1-51(2)57-27-17-29-59(47-57)85-75-37-15-13-33-63(75)67-35-21-41-77(83(67)85)87(73-39-19-25-55-23-9-11-31-61(55)73)79-49-71(53(5)6)65-44-46-70-80(50-72(54(7)8)66-43-45-69(79)81(65)82(66)70)88(74-40-20-26-56-24-10-12-32-62(56)74)78-42-22-36-68-64-34-14-16-38-76(64)86(84(68)78)60-30-18-28-58(48-60)52(3)4/h13-22,25-30,33-54H,9-12,23-24,31-32H2,1-8H3
• InChIKey: JMRZLOTZPCUFHW-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-(3-propan-2-ylphenyl)carbazol-1-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-(3-propan-2-ylphenyl)carbazol-1-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 170937258) is 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(3-propan-2-ylphenyl)carbazol-1-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-(3-propan-2-ylphenyl)carbazol-1-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-(3-propan-2-ylphenyl)carbazol-1-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is CC(C)c1cccc(-n2c3ccccc3c3cccc(N(c4cccc5c4CCCC5)c4cc(C(C)C)c5ccc6c(N(c7cccc8c7CCCC8)c7cccc8c9ccccc9n(-c9cccc(C(C)C)c9)c78)cc(C(C)C)c7ccc4c5c76)c32)c1.

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

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

What are the key properties of 3,8-di(propan-2-yl)-1-N,6-N-bis[9-(3-propan-2-ylphenyl)carbazol-1-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-(3-propan-2-ylphenyl)carbazol-1-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-(3-propan-2-ylphenyl)carbazol-1-yl]-1-N,6-N-bis(5,6,7,8-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 170937258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).