11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

C67H52N2 — CID 89110850

About 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine

11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 89110850) has the molecular formula C67H52N2 and a molecular weight of 885.17 g/mol. Its IUPAC name is 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• PubChem CID: 89110850
• Molecular Formula: C67H52N2
• Molecular Weight: 885.17 g/mol
• Exact Mass: 884.41
• IUPAC Name: 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5C6=C(CCC=C6)CCc6ccccc65)ccc4c(-c4cccc5ccccc45)c4cc(N5c6ccccc6CCc6ccccc65)ccc34)cc21
• InChI: InChI=1S/C67H52N2/c1-67(2)59-25-10-9-23-52(59)53-37-34-48(40-60(53)67)65-55-38-35-50(69-63-28-13-6-19-46(63)32-33-47-20-7-14-29-64(47)69)42-58(55)66(54-24-15-21-43-16-3-8-22-51(43)54)56-39-36-49(41-57(56)65)68-61-26-11-4-17-44(61)30-31-45-18-5-12-27-62(45)68/h3-4,6-17,19-29,34-42H,5,18,30-33H2,1-2H3
• InChIKey: MVODQBUAMCHHGO-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.17
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The IUPAC name of 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine (CID 89110850) is 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine.

What is the SMILES notation for 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The canonical SMILES for 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5C6=C(CCC=C6)CCc6ccccc65)ccc4c(-c4cccc5ccccc45)c4cc(N5c6ccccc6CCc6ccccc65)ccc34)cc21.

What is the InChIKey of 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

The InChIKey is MVODQBUAMCHHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52N2/c1-67(2)59-25-10-9-23-52(59)53-37-34-48(40-60(53)67)65-55-38-35-50(69-63-28-13-6-19-46(63)32-33-47-20-7-14-29-64(47)69)42-58(55)66(54-24-15-21-43-16-3-8-22-51(43)54)56-39-36-49(41-57(56)65)68-61-26-11-4-17-44(61)30-31-45-18-5-12-27-62(45)68/h3-4,6-17,19-29,34-42H,5,18,30-33H2,1-2H3.

What are the key properties of 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine?

11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 885.17 g/mol, XLogP of 18.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[10-(9,9-dimethylfluoren-2-yl)-9-naphthalen-1-yl-6-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 89110850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).