7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine

C83H54N2 — CID 153283269

About 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine

7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine (PubChem CID 153283269) has the molecular formula C83H54N2 and a molecular weight of 1079.36 g/mol. Its IUPAC name is 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine.

Molecular Properties

• Compound Name: 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
• PubChem CID: 153283269
• Molecular Formula: C83H54N2
• Molecular Weight: 1079.36 g/mol
• Exact Mass: 1078.43
• IUPAC Name: 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
• SMILES: C#Cc1cccc(-c2ccc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4cc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)ccc4-5)c3)c(-c3cccc(C#C)c3C#C)c2)c1C#C
• InChI: InChI=1S/C83H54N2/c1-7-55-24-20-31-71(69(55)9-3)64-39-46-72(77(52-64)73-32-21-25-56(8-2)70(73)10-4)63-27-19-26-60(50-63)62-38-47-74-75-48-45-68(54-80(75)83(5,6)79(74)53-62)84(66-41-34-58(35-42-66)57-22-13-11-14-23-57)67-43-36-59(37-44-67)61-40-49-82-78(51-61)76-30-17-18-33-81(76)85(82)65-28-15-12-16-29-65/h1-4,11-54H,5-6H3
• InChIKey: MBDCGVZHPLQYHC-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.36
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?

The IUPAC name of 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine (CID 153283269) is 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine.

What is the SMILES notation for 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?

The canonical SMILES for 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine is C#Cc1cccc(-c2ccc(-c3cccc(-c4ccc5c(c4)C(C)(C)c4cc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)ccc4-5)c3)c(-c3cccc(C#C)c3C#C)c2)c1C#C.

What is the InChIKey of 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?

The InChIKey is MBDCGVZHPLQYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H54N2/c1-7-55-24-20-31-71(69(55)9-3)64-39-46-72(77(52-64)73-32-21-25-56(8-2)70(73)10-4)63-27-19-26-60(50-63)62-38-47-74-75-48-45-68(54-80(75)83(5,6)79(74)53-62)84(66-41-34-58(35-42-66)57-22-13-11-14-23-57)67-43-36-59(37-44-67)61-40-49-82-78(51-61)76-30-17-18-33-81(76)85(82)65-28-15-12-16-29-65/h1-4,11-54H,5-6H3.

What are the key properties of 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine?

7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine has a molecular weight of 1079.36 g/mol, XLogP of 20.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2,4-bis(2,3-diethynylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 153283269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).