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

C58H41N3 — CID 88534195

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

N-(4-isocyanophenyl)-9,9-dimethyl-7-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine (PubChem CID 88534195) has the molecular formula C58H41N3 and a molecular weight of 779.99 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-9,9-dimethyl-7-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: N-(4-isocyanophenyl)-9,9-dimethyl-7-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine
• PubChem CID: 88534195
• Molecular Formula: C58H41N3
• Molecular Weight: 779.99 g/mol
• Exact Mass: 779.33
• IUPAC Name: N-(4-isocyanophenyl)-9,9-dimethyl-7-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine
• SMILES: [C-]#[N+]c1ccc(N(c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)ccc2-3)cc1
• InChI: InChI=1S/C58H41N3/c1-58(2)54-37-44(39-12-6-4-7-13-39)24-33-50(54)51-34-32-49(38-55(51)58)60(48-30-26-45(59-3)27-31-48)47-28-22-41(23-29-47)40-18-20-42(21-19-40)43-25-35-57-53(36-43)52-16-10-11-17-56(52)61(57)46-14-8-5-9-15-46/h4-38H,1-2H3
• InChIKey: ODCYGIGAUHEGFR-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 12.53 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.99
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-isocyanophenyl)-9,9-dimethyl-7-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine (CID 88534195) is N-(4-isocyanophenyl)-9,9-dimethyl-7-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine.

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

The canonical SMILES for N-(4-isocyanophenyl)-9,9-dimethyl-7-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine is [C-]#[N+]c1ccc(N(c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)ccc2-3)cc1.

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

The InChIKey is ODCYGIGAUHEGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3/c1-58(2)54-37-44(39-12-6-4-7-13-39)24-33-50(54)51-34-32-49(38-55(51)58)60(48-30-26-45(59-3)27-31-48)47-28-22-41(23-29-47)40-18-20-42(21-19-40)43-25-35-57-53(36-43)52-16-10-11-17-56(52)61(57)46-14-8-5-9-15-46/h4-38H,1-2H3.

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

N-(4-isocyanophenyl)-9,9-dimethyl-7-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine has a molecular weight of 779.99 g/mol, XLogP of 16.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-isocyanophenyl)-9,9-dimethyl-7-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]fluoren-2-amine is sourced from PubChem (CID 88534195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).