N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine

C52H34N2O — CID 118532761

About N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine

N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine (PubChem CID 118532761) has the molecular formula C52H34N2O and a molecular weight of 702.86 g/mol. Its IUPAC name is N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine.

Molecular Properties

• Compound Name: N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
• PubChem CID: 118532761
• Molecular Formula: C52H34N2O
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.27
• IUPAC Name: N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)cc1
• InChI: InChI=1S/C52H34N2O/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)53(43-30-31-45-44-17-7-8-19-48(44)54(49(45)34-43)40-15-5-2-6-16-40)42-28-23-37(24-29-42)39-25-32-50-47(33-39)46-18-9-13-38-14-10-20-51(55-50)52(38)46/h1-34H
• InChIKey: BPYQOONLOIQPRH-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine?

The IUPAC name of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine (CID 118532761) is N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine.

What is the SMILES notation for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine?

The canonical SMILES for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)cc1.

What is the InChIKey of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine?

The InChIKey is BPYQOONLOIQPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O/c1-3-11-35(12-4-1)36-21-26-41(27-22-36)53(43-30-31-45-44-17-7-8-19-48(44)54(49(45)34-43)40-15-5-2-6-16-40)42-28-23-37(24-29-42)39-25-32-50-47(33-39)46-18-9-13-38-14-10-20-51(55-50)52(38)46/h1-34H.

What are the key properties of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine?

N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine has a molecular weight of 702.86 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine is sourced from PubChem (CID 118532761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).