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

C41H26N2S — CID 166862162

IUPACN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
SMILESc1ccc(-c2ccc(N(c3cc4ccc5ccccc5c4c4ccccc34)c3cccc4c3sc3cnccc34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-9-27(10-3-1)28-19-21-31(22-20-28)43(37-16-8-15-36-34-23-24-42-26-39(34)44-41(36)37)38-25-30-18-17-29-11-4-5-12-32(29)40(30)35-14-7-6-13-33(35)38/h1-26H
InChIKeyNNONJZFBHBDFLO-UHFFFAOYSA-N
MW578.74 g/mol
LogP12.05
Rot. Bonds4

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

N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine (PubChem CID 166862162) 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-c]pyridin-8-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
PubChem CID166862162
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC NameN-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
SMILESc1ccc(-c2ccc(N(c3cc4ccc5ccccc5c4c4ccccc34)c3cccc4c3sc3cnccc34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-9-27(10-3-1)28-19-21-31(22-20-28)43(37-16-8-15-36-34-23-24-42-26-39(34)44-41(36)37)38-25-30-18-17-29-11-4-5-12-32(29)40(30)35-14-7-6-13-33(35)38/h1-26H
InChIKeyNNONJZFBHBDFLO-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-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
CID 166861116
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-8-amine
CID 166860713
N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
N-[4-([1]benzothiolo[2,3-c]pyridin-8-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 166861217
N-(4-chrysen-6-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-6-amine
CID 168738317
N-[4-[4-[3-([1]benzothiolo[2,3-c]pyridin-8-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121295285
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
N-dibenzothiophen-4-yl-N-(4-pyridin-4-ylphenyl)dibenzothiophen-4-amine
CID 169061493
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[c]phenanthren-5-amine
CID 171054209
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine?
The IUPAC name of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine (CID 166862162) is N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine.
What is the SMILES notation for N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine?
The canonical SMILES for N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine is c1ccc(-c2ccc(N(c3cc4ccc5ccccc5c4c4ccccc34)c3cccc4c3sc3cnccc34)cc2)cc1.
What is the InChIKey of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine?
The InChIKey is NNONJZFBHBDFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-9-27(10-3-1)28-19-21-31(22-20-28)43(37-16-8-15-36-34-23-24-42-26-39(34)44-41(36)37)38-25-30-18-17-29-11-4-5-12-32(29)40(30)35-14-7-6-13-33(35)38/h1-26H.
What are the key properties of N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine?
N-benzo[c]phenanthren-5-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-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine is sourced from PubChem (CID 166862162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).