N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine

C47H32N2S — CID 166860526

IUPACN-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine
SMILESC1=Cc2c(sc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cc6ccc7ccccc7c6c6ccccc56)cc4)cc23)NC1
InChIInChI=1S/C47H32N2S/c1-2-9-31(10-3-1)32-18-22-36(23-19-32)49(38-26-27-45-44(30-38)42-15-8-28-48-47(42)50-45)37-24-20-34(21-25-37)43-29-35-17-16-33-11-4-5-12-39(33)46(35)41-14-7-6-13-40(41)43/h1-27,29-30,48H,28H2
InChIKeyCHDKRDTZUUFFLE-UHFFFAOYSA-N
MW656.85 g/mol
LogP13.60
Rot. Bonds5

About N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine

N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine (PubChem CID 166860526) has the molecular formula C47H32N2S and a molecular weight of 656.85 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine
PubChem CID166860526
Molecular FormulaC47H32N2S
Molecular Weight656.85 g/mol
Exact Mass656.23
IUPAC NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine
SMILESC1=Cc2c(sc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cc6ccc7ccccc7c6c6ccccc56)cc4)cc23)NC1
InChIInChI=1S/C47H32N2S/c1-2-9-31(10-3-1)32-18-22-36(23-19-32)49(38-26-27-45-44(30-38)42-15-8-28-48-47(42)50-45)37-24-20-34(21-25-37)43-29-35-17-16-33-11-4-5-12-39(33)46(35)41-14-7-6-13-40(41)43/h1-27,29-30,48H,28H2
InChIKeyCHDKRDTZUUFFLE-UHFFFAOYSA-N
XLogP13.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 513.60
H-Bond Donors ≤ 51
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-phenyl-N-(4-triphenylen-2-ylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 163762759
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183314
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
CID 118616579
N-(4-chrysen-3-ylphenyl)-N-phenyl-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-5-amine
CID 163691978
3-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167183914
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
CID 167184454
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 167181669
N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170226685

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine (CID 166860526) is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine is C1=Cc2c(sc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cc6ccc7ccccc7c6c6ccccc56)cc4)cc23)NC1.
What is the InChIKey of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine?
The InChIKey is CHDKRDTZUUFFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2S/c1-2-9-31(10-3-1)32-18-22-36(23-19-32)49(38-26-27-45-44(30-38)42-15-8-28-48-47(42)50-45)37-24-20-34(21-25-37)43-29-35-17-16-33-11-4-5-12-39(33)46(35)41-14-7-6-13-40(41)43/h1-27,29-30,48H,28H2.
What are the key properties of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine?
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine has a molecular weight of 656.85 g/mol, XLogP of 13.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 166860526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).