1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline

C75H50N4 — CID 121401852

About 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline

1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline (PubChem CID 121401852) has the molecular formula C75H50N4 and a molecular weight of 1007.25 g/mol. Its IUPAC name is 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline.

Molecular Properties

• Compound Name: 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline
• PubChem CID: 121401852
• Molecular Formula: C75H50N4
• Molecular Weight: 1007.25 g/mol
• Exact Mass: 1006.40
• IUPAC Name: 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline
• SMILES: CC1(C)c2ccccc2-c2cc(-c3nc(-c4cccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7cc(-c9ccccc9)ccc7n8-c7ccccc7)ccc65)c4)nc4ccc5ccccc5c34)ccc21
• InChI: InChI=1S/C75H50N4/c1-75(2)65-28-15-14-27-59(65)60-46-54(29-35-66(60)75)73-72-58-26-13-12-21-49(58)30-36-67(72)76-74(77-73)55-22-16-25-57(41-55)79-70-38-32-51(48-19-8-4-9-20-48)43-62(70)64-45-53(34-40-71(64)79)52-33-39-69-63(44-52)61-42-50(47-17-6-3-7-18-47)31-37-68(61)78(69)56-23-10-5-11-24-56/h3-46H,1-2H3
• InChIKey: NFMMGHCIHZWRCN-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.25
LogP ≤ 5	19.62
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 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline?

The IUPAC name of 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline (CID 121401852) is 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline.

What is the SMILES notation for 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline?

The canonical SMILES for 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline is CC1(C)c2ccccc2-c2cc(-c3nc(-c4cccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7cc(-c9ccccc9)ccc7n8-c7ccccc7)ccc65)c4)nc4ccc5ccccc5c34)ccc21.

What is the InChIKey of 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline?

The InChIKey is NFMMGHCIHZWRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H50N4/c1-75(2)65-28-15-14-27-59(65)60-46-54(29-35-66(60)75)73-72-58-26-13-12-21-49(58)30-36-67(72)76-74(77-73)55-22-16-25-57(41-55)79-70-38-32-51(48-19-8-4-9-20-48)43-62(70)64-45-53(34-40-71(64)79)52-33-39-69-63(44-52)61-42-50(47-17-6-3-7-18-47)31-37-68(61)78(69)56-23-10-5-11-24-56/h3-46H,1-2H3.

What are the key properties of 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline?

1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline has a molecular weight of 1007.25 g/mol, XLogP of 19.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9,9-dimethylfluoren-3-yl)-3-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]benzo[f]quinazoline is sourced from PubChem (CID 121401852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).