N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine

C52H34N2O — CID 121357402

About N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine

N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine (PubChem CID 121357402) 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(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine.

Molecular Properties

• Compound Name: N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
• PubChem CID: 121357402
• 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(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccc5c6c(cccc46)Oc4ccccc4-5)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C52H34N2O/c1-3-12-35(13-4-1)36-22-26-39(27-23-36)53(41-30-33-49-47(34-41)43-16-7-9-19-48(43)54(49)38-14-5-2-6-15-38)40-28-24-37(25-29-40)42-31-32-46-44-17-8-10-20-50(44)55-51-21-11-18-45(42)52(46)51/h1-34H
• InChIKey: CTSDAOAANAVURF-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(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine?

The IUPAC name of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine (CID 121357402) is N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine.

What is the SMILES notation for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine?

The canonical SMILES for N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c6c(cccc46)Oc4ccccc4-5)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.

What is the InChIKey of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine?

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

What are the key properties of N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine?

N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-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(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine is sourced from PubChem (CID 121357402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).