N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine

C41H26N2S — CID 166861116

IUPACN-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5c6ccccc6ccc5c4c3)c3cccc4c3sc3cnccc34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-7-27(8-3-1)28-13-18-31(19-14-28)43(39-12-6-11-37-36-23-24-42-26-40(36)44-41(37)39)32-20-15-30-17-21-34-33-10-5-4-9-29(33)16-22-35(34)38(30)25-32/h1-26H
InChIKeyZQHSRYUJPKVMIG-UHFFFAOYSA-N
MW578.74 g/mol
LogP12.05
Rot. Bonds4

About N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine

N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine (PubChem CID 166861116) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine.

Molecular Properties

Compound NameN-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
PubChem CID166861116
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC NameN-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5c6ccccc6ccc5c4c3)c3cccc4c3sc3cnccc34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-7-27(8-3-1)28-13-18-31(19-14-28)43(39-12-6-11-37-36-23-24-42-26-40(36)44-41(37)39)32-20-15-30-17-21-34-33-10-5-4-9-29(33)16-22-35(34)38(30)25-32/h1-26H
InChIKeyZQHSRYUJPKVMIG-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-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
CID 166862162
N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine
CID 168738317
N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170038880
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-[4-([1]benzothiolo[2,3-c]pyridin-8-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 166861217
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-naphthalen-2-yl-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-7-phenyldibenzothiophen-4-amine
CID 167396397
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-7-amine
CID 168738319
N-phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-9-amine
CID 163908714
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168738041

Frequently Asked Questions

What is the IUPAC name of N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine?
The IUPAC name of N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine (CID 166861116) is N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine.
What is the SMILES notation for N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine?
The canonical SMILES for N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine is c1ccc(-c2ccc(N(c3ccc4ccc5c6ccccc6ccc5c4c3)c3cccc4c3sc3cnccc34)cc2)cc1.
What is the InChIKey of N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine?
The InChIKey is ZQHSRYUJPKVMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-7-27(8-3-1)28-13-18-31(19-14-28)43(39-12-6-11-37-36-23-24-42-26-40(36)44-41(37)39)32-20-15-30-17-21-34-33-10-5-4-9-29(33)16-22-35(34)38(30)25-32/h1-26H.
What are the key properties of N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine?
N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-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-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine is sourced from PubChem (CID 166861116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).