11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine

C49H46BrN — CID 170405274

About 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine

11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine (PubChem CID 170405274) has the molecular formula C49H46BrN and a molecular weight of 728.82 g/mol. Its IUPAC name is 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine.

Molecular Properties

• Compound Name: 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine
• PubChem CID: 170405274
• Molecular Formula: C49H46BrN
• Molecular Weight: 728.82 g/mol
• Exact Mass: 727.28
• IUPAC Name: 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine
• SMILES: CC1(C)c2cc(N(c3ccc(C4CCCCC4)cc3)c3cc4ccc3CCc3ccc(c(Br)c3)CC4)ccc2-c2c(-c3ccccc3)cccc21
• InChI: InChI=1S/C49H46BrN/c1-49(2)44-15-9-14-42(37-12-7-4-8-13-37)48(44)43-29-28-41(32-45(43)49)51(40-26-24-36(25-27-40)35-10-5-3-6-11-35)47-31-34-17-21-38-20-16-33(30-46(38)50)18-22-39(47)23-19-34/h4,7-9,12-16,19-20,23-32,35H,3,5-6,10-11,17-18,21-22H2,1-2H3
• InChIKey: HIXUYYJBRXYDFU-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.82
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine?

The IUPAC name of 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine (CID 170405274) is 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine.

What is the SMILES notation for 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine?

The canonical SMILES for 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine is CC1(C)c2cc(N(c3ccc(C4CCCCC4)cc3)c3cc4ccc3CCc3ccc(c(Br)c3)CC4)ccc2-c2c(-c3ccccc3)cccc21.

What is the InChIKey of 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine?

The InChIKey is HIXUYYJBRXYDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46BrN/c1-49(2)44-15-9-14-42(37-12-7-4-8-13-37)48(44)43-29-28-41(32-45(43)49)51(40-26-24-36(25-27-40)35-10-5-3-6-11-35)47-31-34-17-21-38-20-16-33(30-46(38)50)18-22-39(47)23-19-34/h4,7-9,12-16,19-20,23-32,35H,3,5-6,10-11,17-18,21-22H2,1-2H3.

What are the key properties of 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine?

11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine has a molecular weight of 728.82 g/mol, XLogP of 13.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-bromo-N-(4-cyclohexylphenyl)-N-(9,9-dimethyl-5-phenylfluoren-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-amine is sourced from PubChem (CID 170405274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).