5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine

C96H94N4 — CID 118049238

About 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine

5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine (PubChem CID 118049238) has the molecular formula C96H94N4 and a molecular weight of 1303.84 g/mol. Its IUPAC name is 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine.

Molecular Properties

• Compound Name: 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine
• PubChem CID: 118049238
• Molecular Formula: C96H94N4
• Molecular Weight: 1303.84 g/mol
• Exact Mass: 1302.75
• IUPAC Name: 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine
• SMILES: C=Cc1c(C)c2cc(-c3cccc(N(c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6cccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6)c6ccc(C)cc6C)c6ccccc6c4-5)c4ccc(C)cc4C)c3)ccc2n1-c1ccccc1
• InChI: InChI=1S/C96H94N4/c1-9-12-14-16-18-30-56-96(57-31-19-17-15-13-10-2)86-64-79(97(89-52-46-66(4)58-68(89)6)77-40-32-34-71(60-77)73-48-54-92-84(62-73)70(8)88(11-3)98(92)75-36-22-20-23-37-75)50-51-83(86)95-82-44-27-26-42-80(82)94(65-87(95)96)100(90-53-47-67(5)59-69(90)7)78-41-33-35-72(61-78)74-49-55-93-85(63-74)81-43-28-29-45-91(81)99(93)76-38-24-21-25-39-76/h11,20-29,32-55,58-65H,3,9-10,12-19,30-31,56-57H2,1-2,4-8H3
• InChIKey: ATIIIFVXCNRNEO-UHFFFAOYSA-N
• XLogP: 28.11
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1303.84
LogP ≤ 5	28.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine?

The IUPAC name of 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine (CID 118049238) is 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine.

What is the SMILES notation for 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine?

The canonical SMILES for 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine is C=Cc1c(C)c2cc(-c3cccc(N(c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6cccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c6)c6ccc(C)cc6C)c6ccccc6c4-5)c4ccc(C)cc4C)c3)ccc2n1-c1ccccc1.

What is the InChIKey of 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine?

The InChIKey is ATIIIFVXCNRNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H94N4/c1-9-12-14-16-18-30-56-96(57-31-19-17-15-13-10-2)86-64-79(97(89-52-46-66(4)58-68(89)6)77-40-32-34-71(60-77)73-48-54-92-84(62-73)70(8)88(11-3)98(92)75-36-22-20-23-37-75)50-51-83(86)95-82-44-27-26-42-80(82)94(65-87(95)96)100(90-53-47-67(5)59-69(90)7)78-41-33-35-72(61-78)74-49-55-93-85(63-74)81-43-28-29-45-91(81)99(93)76-38-24-21-25-39-76/h11,20-29,32-55,58-65H,3,9-10,12-19,30-31,56-57H2,1-2,4-8H3.

What are the key properties of 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine?

5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine has a molecular weight of 1303.84 g/mol, XLogP of 28.11, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,9-N-bis(2,4-dimethylphenyl)-9-N-[3-(2-ethenyl-3-methyl-1-phenylindol-5-yl)phenyl]-7,7-dioctyl-5-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 118049238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).