N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine

C40H25NS — CID 170140474

IUPACN-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
SMILESc1ccc(N(c2ccc3ccc4c5ccccc5ccc4c3c2)c2cccc3sc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-11-29(12-3-1)41(37-15-8-16-38-39(37)35-24-20-27-10-5-7-14-32(27)40(35)42-38)30-21-17-28-19-22-33-31-13-6-4-9-26(31)18-23-34(33)36(28)25-30/h1-25H
InChIKeyJANANFQLPRXQGP-UHFFFAOYSA-N
MW551.71 g/mol
LogP12.14
Rot. Bonds3

About N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine

N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine (PubChem CID 170140474) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine.

Molecular Properties

Compound NameN-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
PubChem CID170140474
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC NameN-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
SMILESc1ccc(N(c2ccc3ccc4c5ccccc5ccc4c3c2)c2cccc3sc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-11-29(12-3-1)41(37-15-8-16-38-39(37)35-24-20-27-10-5-7-14-32(27)40(35)42-38)30-21-17-28-19-22-33-31-13-6-4-9-26(31)18-23-34(33)36(28)25-30/h1-25H
InChIKeyJANANFQLPRXQGP-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[1,2-b][1]benzothiol-7-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-bis(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170050252
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167184559
N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 169007799
N,N-diphenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-naphthalen-1-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-naphthalen-2-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-phenanthren-2-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-phenanthren-3-yl-N-phenyl-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165026366
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170038880
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232

Frequently Asked Questions

What is the IUPAC name of N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine?
The IUPAC name of N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine (CID 170140474) is N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine.
What is the SMILES notation for N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine?
The canonical SMILES for N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine is c1ccc(N(c2ccc3ccc4c5ccccc5ccc4c3c2)c2cccc3sc4c5ccccc5ccc4c23)cc1.
What is the InChIKey of N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine?
The InChIKey is JANANFQLPRXQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-11-29(12-3-1)41(37-15-8-16-38-39(37)35-24-20-27-10-5-7-14-32(27)40(35)42-38)30-21-17-28-19-22-33-31-13-6-4-9-26(31)18-23-34(33)36(28)25-30/h1-25H.
What are the key properties of N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine?
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-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[1,2-b][1]benzothiol-7-amine is sourced from PubChem (CID 170140474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).