N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine

C41H26N2S — CID 163889464

IUPACN-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2)c2cccc3sc4ncccc4c23)cc1
InChIInChI=1S/C41H26N2S/c1-2-9-31(10-3-1)43(38-13-6-14-39-40(38)37-12-7-25-42-41(37)44-39)32-20-15-27(16-21-32)29-18-22-34-30(26-29)19-24-35-33-11-5-4-8-28(33)17-23-36(34)35/h1-26H
InChIKeyQAIFZKOXSLRVTP-UHFFFAOYSA-N
MW578.74 g/mol
LogP12.05
Rot. Bonds4

About N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine

N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine (PubChem CID 163889464) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine.

Molecular Properties

Compound NameN-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine
PubChem CID163889464
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC NameN-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2)c2cccc3sc4ncccc4c23)cc1
InChIInChI=1S/C41H26N2S/c1-2-9-31(10-3-1)43(38-13-6-14-39-40(38)37-12-7-25-42-41(37)44-39)32-20-15-27(16-21-32)29-18-22-34-30(26-29)19-24-35-33-11-5-4-8-28(33)17-23-36(34)35/h1-26H
InChIKeyQAIFZKOXSLRVTP-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-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 168737797
N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168738041
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
5-[10-[4-[N-([1]benzothiolo[2,3-b]pyridin-7-yl)anilino]phenyl]benzo[g]phenanthren-3-yl]-N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 163740260
N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
CID 163908714
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
CID 167397663
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
N,N-bis(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170050252
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 163691978

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine?
The IUPAC name of N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine (CID 163889464) is N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine.
What is the SMILES notation for N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine?
The canonical SMILES for N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine is c1ccc(N(c2ccc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)cc2)c2cccc3sc4ncccc4c23)cc1.
What is the InChIKey of N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine?
The InChIKey is QAIFZKOXSLRVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-9-31(10-3-1)43(38-13-6-14-39-40(38)37-12-7-25-42-41(37)44-39)32-20-15-27(16-21-32)29-18-22-34-30(26-29)19-24-35-33-11-5-4-8-28(33)17-23-36(34)35/h1-26H.
What are the key properties of N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine?
N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-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-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-5-amine is sourced from PubChem (CID 163889464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).