N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine

C40H25NS — CID 170140492

IUPACN-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
SMILESc1ccc(N(c2ccc3c(ccc4sc5ccccc5c43)c2)c2ccc3ccc4c5ccccc5ccc4c3c2)cc1
InChIInChI=1S/C40H25NS/c1-2-9-29(10-3-1)41(30-19-22-33-28(24-30)17-23-39-40(33)36-12-6-7-13-38(36)42-39)31-18-14-27-16-20-34-32-11-5-4-8-26(32)15-21-35(34)37(27)25-31/h1-25H
InChIKeyHRCHXSOHCMSKBM-UHFFFAOYSA-N
MW551.71 g/mol
LogP12.14
Rot. Bonds3

About N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine

N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine (PubChem CID 170140492) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
PubChem CID170140492
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC NameN-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
SMILESc1ccc(N(c2ccc3c(ccc4sc5ccccc5c43)c2)c2ccc3ccc4c5ccccc5ccc4c3c2)cc1
InChIInChI=1S/C40H25NS/c1-2-9-29(10-3-1)41(30-19-22-33-28(24-30)17-23-39-40(33)36-12-6-7-13-38(36)42-39)31-18-14-27-16-20-34-32-11-5-4-8-26(32)15-21-35(34)37(27)25-31/h1-25H
InChIKeyHRCHXSOHCMSKBM-UHFFFAOYSA-N
XLogP12.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-chrysen-3-yl-N-phenylnaphtho[2,1-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,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167182764
N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 90263592
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-chrysen-6-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 170140481
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373

Frequently Asked Questions

What is the IUPAC name of N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine?
The IUPAC name of N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine (CID 170140492) is N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine.
What is the SMILES notation for N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine?
The canonical SMILES for N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine is c1ccc(N(c2ccc3c(ccc4sc5ccccc5c43)c2)c2ccc3ccc4c5ccccc5ccc4c3c2)cc1.
What is the InChIKey of N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine?
The InChIKey is HRCHXSOHCMSKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-9-29(10-3-1)41(30-19-22-33-28(24-30)17-23-39-40(33)36-12-6-7-13-38(36)42-39)31-18-14-27-16-20-34-32-11-5-4-8-26(32)15-21-35(34)37(27)25-31/h1-25H.
What are the key properties of N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine?
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine has a molecular weight of 551.71 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine is sourced from PubChem (CID 170140492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).