N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine

C41H26N2S — CID 163968584

IUPACN-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine
SMILESc1ccc(N(c2ccc(-c3ccc4sc5ccncc5c4c3)cc2)c2ccc3ccc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C41H26N2S/c1-2-7-32(8-3-1)43(34-20-16-29-11-13-30-12-10-28-6-4-5-9-35(28)41(30)36(29)25-34)33-18-14-27(15-19-33)31-17-21-39-37(24-31)38-26-42-23-22-40(38)44-39/h1-26H
InChIKeySNZPSKLIBCDRAP-UHFFFAOYSA-N
MW578.74 g/mol
LogP12.05
Rot. Bonds4

About N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine

N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine (PubChem CID 163968584) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine.

Molecular Properties

Compound NameN-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine
PubChem CID163968584
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC NameN-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine
SMILESc1ccc(N(c2ccc(-c3ccc4sc5ccncc5c4c3)cc2)c2ccc3ccc4ccc5ccccc5c4c3c2)cc1
InChIInChI=1S/C41H26N2S/c1-2-7-32(8-3-1)43(34-20-16-29-11-13-30-12-10-28-6-4-5-9-35(28)41(30)36(29)25-34)33-18-14-27(15-19-33)31-17-21-39-37(24-31)38-26-42-23-22-40(38)44-39/h1-26H
InChIKeySNZPSKLIBCDRAP-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-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-8-amine
CID 163856716
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-c]pyridin-8-amine
CID 166860748
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182788
N-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
N-[4-([1]benzothiolo[3,2-c]pyridin-7-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166860803
N-[4-[3-([1]benzothiolo[3,2-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121295306
N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-6-amine
CID 166860561
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 167183406

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine?
The IUPAC name of N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine (CID 163968584) is N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine.
What is the SMILES notation for N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine?
The canonical SMILES for N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine is c1ccc(N(c2ccc(-c3ccc4sc5ccncc5c4c3)cc2)c2ccc3ccc4ccc5ccccc5c4c3c2)cc1.
What is the InChIKey of N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine?
The InChIKey is SNZPSKLIBCDRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-7-32(8-3-1)43(34-20-16-29-11-13-30-12-10-28-6-4-5-9-35(28)41(30)36(29)25-34)33-18-14-27(15-19-33)31-17-21-39-37(24-31)38-26-42-23-22-40(38)44-39/h1-26H.
What are the key properties of N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine?
N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-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-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine is sourced from PubChem (CID 163968584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).