9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine

C66H49N5 — CID 163446293

About 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine

9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine (PubChem CID 163446293) has the molecular formula C66H49N5 and a molecular weight of 912.15 g/mol. Its IUPAC name is 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine.

Molecular Properties

• Compound Name: 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine
• PubChem CID: 163446293
• Molecular Formula: C66H49N5
• Molecular Weight: 912.15 g/mol
• Exact Mass: 911.40
• IUPAC Name: 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine
• SMILES: C1=CCC(n2c3ccc(N(C4=CC5c6ccccc6N(c6ccccc6)C5C=C4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)C=C1
• InChI: InChI=1S/C66H49N5/c1-6-20-46(21-7-1)67(51-34-38-63-57(42-51)55-30-16-18-32-61(55)69(63)48-24-10-3-11-25-48)53-36-40-65-59(44-53)60-45-54(37-41-66(60)71(65)50-28-14-5-15-29-50)68(47-22-8-2-9-23-47)52-35-39-64-58(43-52)56-31-17-19-33-62(56)70(64)49-26-12-4-13-27-49/h1-28,30-45,50,57,63H,29H2
• InChIKey: BCUXLWYKZGYDAT-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.15
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine?

The IUPAC name of 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine (CID 163446293) is 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine.

What is the SMILES notation for 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine?

The canonical SMILES for 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine is C1=CCC(n2c3ccc(N(C4=CC5c6ccccc6N(c6ccccc6)C5C=C4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)C=C1.

What is the InChIKey of 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine?

The InChIKey is BCUXLWYKZGYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49N5/c1-6-20-46(21-7-1)67(51-34-38-63-57(42-51)55-30-16-18-32-61(55)69(63)48-24-10-3-11-25-48)53-36-40-65-59(44-53)60-45-54(37-41-66(60)71(65)50-28-14-5-15-29-50)68(47-22-8-2-9-23-47)52-35-39-64-58(43-52)56-31-17-19-33-62(56)70(64)49-26-12-4-13-27-49/h1-28,30-45,50,57,63H,29H2.

What are the key properties of 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine?

9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine has a molecular weight of 912.15 g/mol, XLogP of 17.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclohexa-2,4-dien-1-yl-3-N,6-N-diphenyl-3-N-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-6-N-(9-phenylcarbazol-3-yl)carbazole-3,6-diamine is sourced from PubChem (CID 163446293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).