3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole

C51H42N2 — CID 118146054

About 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole

3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole (PubChem CID 118146054) has the molecular formula C51H42N2 and a molecular weight of 682.91 g/mol. Its IUPAC name is 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole.

Molecular Properties

• Compound Name: 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole
• PubChem CID: 118146054
• Molecular Formula: C51H42N2
• Molecular Weight: 682.91 g/mol
• Exact Mass: 682.33
• IUPAC Name: 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole
• SMILES: CC1C=Cc2c(n(-c3ccc4c(c3)C(C)(C)c3cc5ccccc5cc3-4)c3ccc(C4C=c5c(n(-c6ccccc6)c6ccccc56)=CC4C)cc23)C1
• InChI: InChI=1S/C51H42N2/c1-31-18-21-40-43-27-35(41-30-44-39-16-10-11-17-47(39)52(50(44)25-32(41)2)36-14-6-5-7-15-36)19-23-48(43)53(49(40)24-31)37-20-22-38-42-26-33-12-8-9-13-34(33)28-45(42)51(3,4)46(38)29-37/h5-23,25-32,41H,24H2,1-4H3
• InChIKey: LSQWVVPLDRRSBR-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.91
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole?

The IUPAC name of 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole (CID 118146054) is 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole.

What is the SMILES notation for 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole?

The canonical SMILES for 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole is CC1C=Cc2c(n(-c3ccc4c(c3)C(C)(C)c3cc5ccccc5cc3-4)c3ccc(C4C=c5c(n(-c6ccccc6)c6ccccc56)=CC4C)cc23)C1.

What is the InChIKey of 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole?

The InChIKey is LSQWVVPLDRRSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N2/c1-31-18-21-40-43-27-35(41-30-44-39-16-10-11-17-47(39)52(50(44)25-32(41)2)36-14-6-5-7-15-36)19-23-48(43)53(49(40)24-31)37-20-22-38-42-26-33-12-8-9-13-34(33)28-45(42)51(3,4)46(38)29-37/h5-23,25-32,41H,24H2,1-4H3.

What are the key properties of 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole?

3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole has a molecular weight of 682.91 g/mol, XLogP of 11.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-methyl-7,8-dihydrocarbazol-3-yl]-2-methyl-9-phenyl-2,3-dihydrocarbazole is sourced from PubChem (CID 118146054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).