N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine

C40H25NS — CID 170140707

IUPACN-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine
SMILESc1ccc(N(c2ccc3cc4sc5ccccc5c4cc3c2)c2cc3ccccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-12-30(13-3-1)41(31-20-18-27-25-39-36(23-29(27)22-31)34-16-8-9-17-38(34)42-39)37-24-28-11-5-6-14-32(28)35-21-19-26-10-4-7-15-33(26)40(35)37/h1-25H
InChIKeyDADPODRJFWSOGB-UHFFFAOYSA-N
MW551.71 g/mol
LogP12.14
Rot. Bonds3

About N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine

N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine (PubChem CID 170140707) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine
PubChem CID170140707
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC NameN-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine
SMILESc1ccc(N(c2ccc3cc4sc5ccccc5c4cc3c2)c2cc3ccccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-12-30(13-3-1)41(31-20-18-27-25-39-36(23-29(27)22-31)34-16-8-9-17-38(34)42-39)37-24-28-11-5-6-14-32(28)35-21-19-26-10-4-7-15-33(26)40(35)37/h1-25H
InChIKeyDADPODRJFWSOGB-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-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-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,N-diphenyl-17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-amine
CID 164721551
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
CID 177100626
N-(2-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 169007544
1-dibenzothiophen-3-yl-N-naphthalen-2-yl-N-phenylnaphthalen-2-amine
CID 156522899
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183314
N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491

Frequently Asked Questions

What is the IUPAC name of N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine?
The IUPAC name of N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine (CID 170140707) is N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine.
What is the SMILES notation for N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine?
The canonical SMILES for N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine is c1ccc(N(c2ccc3cc4sc5ccccc5c4cc3c2)c2cc3ccccc3c3ccc4ccccc4c23)cc1.
What is the InChIKey of N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine?
The InChIKey is DADPODRJFWSOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-12-30(13-3-1)41(31-20-18-27-25-39-36(23-29(27)22-31)34-16-8-9-17-38(34)42-39)37-24-28-11-5-6-14-32(28)35-21-19-26-10-4-7-15-33(26)40(35)37/h1-25H.
What are the key properties of N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine?
N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-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-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine is sourced from PubChem (CID 170140707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).