N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine

C41H26N2S — CID 163842398

IUPACN-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine
SMILESc1ccc(N(c2ccc(-c3cc4c5ccccc5ccc4c4ccccc34)cc2)c2cnc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C41H26N2S/c1-2-11-29(12-3-1)43(31-24-39-36-16-8-9-17-40(36)44-41(39)42-26-31)30-21-18-28(19-22-30)37-25-38-32-13-5-4-10-27(32)20-23-35(38)33-14-6-7-15-34(33)37/h1-26H
InChIKeyONDHEVXLGPPSRR-UHFFFAOYSA-N
MW578.74 g/mol
LogP12.05
Rot. Bonds4

About N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine

N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine (PubChem CID 163842398) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine
PubChem CID163842398
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC NameN-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine
SMILESc1ccc(N(c2ccc(-c3cc4c5ccccc5ccc4c4ccccc34)cc2)c2cnc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C41H26N2S/c1-2-11-29(12-3-1)43(31-24-39-36-16-8-9-17-40(36)44-41(39)42-26-31)30-21-18-28(19-22-30)37-25-38-32-13-5-4-10-27(32)20-23-35(38)33-14-6-7-15-34(33)37/h1-26H
InChIKeyONDHEVXLGPPSRR-UHFFFAOYSA-N
XLogP12.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
CID 168809970
N-(4-chrysen-6-ylphenyl)-3-[6-[3-[4-(N-(4-chrysen-6-ylphenyl)-4-dibenzothiophen-4-ylanilino)phenyl]phenyl]dibenzothiophen-1-yl]-N-(4-phenylphenyl)aniline
CID 170137054
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
CID 170136902
N-fluoranthen-2-yl-N-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[2,3-b]pyridin-3-amine
CID 166862094
3-chrysen-6-yl-N-phenyl-N-(4-phenylphenyl)aniline
CID 170141071
N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
N-chrysen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-3-amine
CID 170130743
N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)naphthalen-2-amine
CID 170135686
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-(4-phenanthren-9-ylphenyl)-N-phenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaen-5-amine
CID 177100465
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-N-phenyltriphenylen-2-amine
CID 148725515

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine?
The IUPAC name of N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine (CID 163842398) is N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine.
What is the SMILES notation for N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine?
The canonical SMILES for N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine is c1ccc(N(c2ccc(-c3cc4c5ccccc5ccc4c4ccccc34)cc2)c2cnc3sc4ccccc4c3c2)cc1.
What is the InChIKey of N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine?
The InChIKey is ONDHEVXLGPPSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-11-29(12-3-1)43(31-24-39-36-16-8-9-17-40(36)44-41(39)42-26-31)30-21-18-28(19-22-30)37-25-38-32-13-5-4-10-27(32)20-23-35(38)33-14-6-7-15-34(33)37/h1-26H.
What are the key properties of N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine?
N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine has a molecular weight of 578.74 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine is sourced from PubChem (CID 163842398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).