N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine

C46H31NO — CID 170228880

IUPACN-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
SMILESC1=c2cccc(N(c3ccccc3)c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)c2=C2Oc3ccccc3C2C1
InChIInChI=1S/C46H31NO/c1-2-13-34(14-3-1)47(42-19-10-12-32-25-28-40-38-17-8-9-20-43(38)48-46(40)45(32)42)35-26-23-31(24-27-35)41-29-33-22-21-30-11-4-5-15-36(30)44(33)39-18-7-6-16-37(39)41/h1-27,29,40H,28H2
InChIKeyXNWSNCGMYMCGKZ-UHFFFAOYSA-N
MW613.76 g/mol
LogP10.75
Rot. Bonds4

About N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine

N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine (PubChem CID 170228880) has the molecular formula C46H31NO and a molecular weight of 613.76 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
PubChem CID170228880
Molecular FormulaC46H31NO
Molecular Weight613.76 g/mol
Exact Mass613.24
IUPAC NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine
SMILESC1=c2cccc(N(c3ccccc3)c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)c2=C2Oc3ccccc3C2C1
InChIInChI=1S/C46H31NO/c1-2-13-34(14-3-1)47(42-19-10-12-32-25-28-40-38-17-8-9-20-43(38)48-46(40)45(32)42)35-26-23-31(24-27-35)41-29-33-22-21-30-11-4-5-15-36(30)44(33)39-18-7-6-16-37(39)41/h1-27,29,40H,28H2
InChIKeyXNWSNCGMYMCGKZ-UHFFFAOYSA-N
XLogP10.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline
CID 167182064
N-(3-benzo[c]phenanthren-5-ylphenyl)-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline
CID 167183480
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[2,3-b][1]benzofuran-4-amine
CID 167181830
N-naphthalen-1-yl-N-[4-[5-[4-[naphthalen-1-yl(naphthalen-2-yl)amino]phenyl]benzo[c]phenanthren-8-yl]phenyl]naphthalen-2-amine
CID 59282241
3-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167183914
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-4-amine
CID 167181692
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(2-phenylphenyl)phenanthren-2-amine
CID 171054315
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-5-amine
CID 167183072
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-[1]benzofuro[3,2-c]pyridin-6-amine
CID 166861288
3-benzo[c]phenanthren-5-yl-N-(2-naphthalen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)aniline
CID 167183800
N-phenyl-N-(2-phenylphenyl)perylen-2-amine
CID 22013256

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine (CID 170228880) is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine is C1=c2cccc(N(c3ccccc3)c3ccc(-c4cc5ccc6ccccc6c5c5ccccc45)cc3)c2=C2Oc3ccccc3C2C1.
What is the InChIKey of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine?
The InChIKey is XNWSNCGMYMCGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NO/c1-2-13-34(14-3-1)47(42-19-10-12-32-25-28-40-38-17-8-9-20-43(38)48-46(40)45(32)42)35-26-23-31(24-27-35)41-29-33-22-21-30-11-4-5-15-36(30)44(33)39-18-7-6-16-37(39)41/h1-27,29,40H,28H2.
What are the key properties of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine?
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine has a molecular weight of 613.76 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenyl-6,6a-dihydronaphtho[1,2-b][1]benzofuran-1-amine is sourced from PubChem (CID 170228880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).