N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine

C46H29NS — CID 167184037

IUPACN-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccc6ccccc6c54)c3)c3cccc4c3ccc3c5ccccc5sc43)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-9-30(10-3-1)31-21-23-35(24-22-31)47(43-15-8-14-41-39(43)27-28-42-40-13-6-7-16-44(40)48-46(41)42)36-25-26-38-34(29-36)20-19-33-18-17-32-11-4-5-12-37(32)45(33)38/h1-29H
InChIKeyPPKGTIMBMXNEOX-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine

N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine (PubChem CID 167184037) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine.

Molecular Properties

Compound NameN-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
PubChem CID167184037
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccc6ccccc6c54)c3)c3cccc4c3ccc3c5ccccc5sc43)cc2)cc1
InChIInChI=1S/C46H29NS/c1-2-9-30(10-3-1)31-21-23-35(24-22-31)47(43-15-8-14-41-39(43)27-28-42-40-13-6-7-16-44(40)48-46(41)42)36-25-26-38-34(29-36)20-19-33-18-17-32-11-4-5-12-37(32)45(33)38/h1-29H
InChIKeyPPKGTIMBMXNEOX-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 167183498
N-phenyl-N-(3-phenylphenyl)-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721434
N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine
CID 170140786
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167183460
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-4-amine
CID 167183386
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171

Frequently Asked Questions

What is the IUPAC name of N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine?
The IUPAC name of N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine (CID 167184037) is N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine.
What is the SMILES notation for N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine?
The canonical SMILES for N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine is c1ccc(-c2ccc(N(c3ccc4c(ccc5ccc6ccccc6c54)c3)c3cccc4c3ccc3c5ccccc5sc43)cc2)cc1.
What is the InChIKey of N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine?
The InChIKey is PPKGTIMBMXNEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-9-30(10-3-1)31-21-23-35(24-22-31)47(43-15-8-14-41-39(43)27-28-42-40-13-6-7-16-44(40)48-46(41)42)36-25-26-38-34(29-36)20-19-33-18-17-32-11-4-5-12-37(32)45(33)38/h1-29H.
What are the key properties of N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine?
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine has a molecular weight of 627.81 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine is sourced from PubChem (CID 167184037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).