N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine

C41H26N2S — CID 166860713

IUPACN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
SMILESc1ccc(-c2ccc(N(c3cc4ccc5ccccc5c4c4ccccc34)c3cccc4c3sc3ncccc34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-10-27(11-3-1)28-21-23-31(24-22-28)43(37-18-8-16-35-36-17-9-25-42-41(36)44-40(35)37)38-26-30-20-19-29-12-4-5-13-32(29)39(30)34-15-7-6-14-33(34)38/h1-26H
InChIKeyDDXUTZQAUDECAP-UHFFFAOYSA-N
MW578.74 g/mol
LogP12.05
Rot. Bonds4

About N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine

N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine (PubChem CID 166860713) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
PubChem CID166860713
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC NameN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
SMILESc1ccc(-c2ccc(N(c3cc4ccc5ccccc5c4c4ccccc34)c3cccc4c3sc3ncccc34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-10-27(11-3-1)28-21-23-31(24-22-28)43(37-18-8-16-35-36-17-9-25-42-41(36)44-40(35)37)38-26-30-20-19-29-12-4-5-13-32(29)39(30)34-15-7-6-14-33(34)38/h1-26H
InChIKeyDDXUTZQAUDECAP-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-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168737988
N-(4-chrysen-2-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 168738041
N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[c]phenanthren-5-amine
CID 171054209
N-[4-[4-[3-([1]benzothiolo[2,3-b]pyridin-8-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
CID 121295292
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-5-amine
CID 167183072
N-[4-[3-[4-[3-(N-benzo[c]phenanthren-5-yl-4-phenylanilino)phenyl]phenyl]phenyl]phenyl]-N-(4-phenylphenyl)benzo[c]phenanthren-5-amine
CID 170226506
N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 168737797
berkelium;1-N,6-N-bis([1]benzothiolo[2,3-b]pyridin-8-yl)-6-N-ethyl-1-N-phenylpyrene-1,6-diamine
CID 161122529
N-naphthalen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 168737841

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine?
The IUPAC name of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine (CID 166860713) is N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine.
What is the SMILES notation for N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine?
The canonical SMILES for N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine is c1ccc(-c2ccc(N(c3cc4ccc5ccccc5c4c4ccccc34)c3cccc4c3sc3ncccc34)cc2)cc1.
What is the InChIKey of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine?
The InChIKey is DDXUTZQAUDECAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-10-27(11-3-1)28-21-23-31(24-22-28)43(37-18-8-16-35-36-17-9-25-42-41(36)44-40(35)37)38-26-30-20-19-29-12-4-5-13-32(29)39(30)34-15-7-6-14-33(34)38/h1-26H.
What are the key properties of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine?
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]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-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine is sourced from PubChem (CID 166860713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).