N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine

C46H29NS — CID 167184540

IUPACN-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)sc2cc4ccccc4cc23)c2cc3ccc4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C46H29NS/c1-2-12-30(13-3-1)36-17-10-11-21-42(36)47(35-24-25-39-41-26-32-15-4-5-16-33(32)28-44(41)48-45(39)29-35)43-27-34-23-22-31-14-6-7-18-37(31)46(34)40-20-9-8-19-38(40)43/h1-29H
InChIKeyDZIHLAUQZUHABB-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine

N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine (PubChem CID 167184540) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
PubChem CID167184540
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)sc2cc4ccccc4cc23)c2cc3ccc4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C46H29NS/c1-2-12-30(13-3-1)36-17-10-11-21-42(36)47(35-24-25-39-41-26-32-15-4-5-16-33(32)28-44(41)48-45(39)29-35)43-27-34-23-22-31-14-6-7-18-37(31)46(34)40-20-9-8-19-38(40)43/h1-29H
InChIKeyDZIHLAUQZUHABB-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[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-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-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183532
N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[c]phenanthren-5-amine
CID 171054209
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183314
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167411449
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183913
N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline
CID 167087118
7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979897
N-(2-phenylphenyl)-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 138493702
N-naphthalen-2-yl-N-(2-phenylphenyl)chrysen-6-amine
CID 170135515
2-N,7-N-di(dibenzothiophen-3-yl)-2-N,7-N-dinaphthalen-1-yl-3,6-diphenylnaphthalene-2,7-diamine
CID 158092286

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
The IUPAC name of N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine (CID 167184540) is N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine.
What is the SMILES notation for N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
The canonical SMILES for N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine is c1ccc(-c2ccccc2N(c2ccc3c(c2)sc2cc4ccccc4cc23)c2cc3ccc4ccccc4c3c3ccccc23)cc1.
What is the InChIKey of N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
The InChIKey is DZIHLAUQZUHABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-12-30(13-3-1)36-17-10-11-21-42(36)47(35-24-25-39-41-26-32-15-4-5-16-33(32)28-44(41)48-45(39)29-35)43-27-34-23-22-31-14-6-7-18-37(31)46(34)40-20-9-8-19-38(40)43/h1-29H.
What are the key properties of N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine?
N-benzo[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-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[c]phenanthren-5-yl-N-(2-phenylphenyl)naphtho[2,3-b][1]benzothiol-3-amine is sourced from PubChem (CID 167184540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).