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

C41H26N2S — CID 166861835

IUPACN-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccc6ccccc6c5c4c3)c3nccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-8-27(9-3-1)28-18-21-32(22-19-28)43(41-40-35-12-6-7-13-37(35)44-38(40)24-25-42-41)33-23-20-30-15-17-31-16-14-29-10-4-5-11-34(29)39(31)36(30)26-33/h1-26H
InChIKeyIUWIRJAJEIMLAA-UHFFFAOYSA-N
MW578.74 g/mol
LogP12.05
Rot. Bonds4

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

N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine (PubChem CID 166861835) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine.

Molecular Properties

Compound NameN-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine
PubChem CID166861835
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC NameN-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccc5ccc6ccccc6c5c4c3)c3nccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-8-27(9-3-1)28-18-21-32(22-19-28)43(41-40-35-12-6-7-13-37(35)44-38(40)24-25-42-41)33-23-20-30-15-17-31-16-14-29-10-4-5-11-34(29)39(31)36(30)26-33/h1-26H
InChIKeyIUWIRJAJEIMLAA-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-1-amine
CID 166861768
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
CID 166862238
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-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)-[1]benzofuro[3,2-c]pyridin-1-amine
CID 163540753
N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline
CID 167184371
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzofuro[2,3-c]pyridin-1-amine
CID 163942199
N-[4-([1]benzothiolo[3,2-c]pyridin-8-yl)phenyl]-N-phenylbenzo[c]phenanthren-2-amine
CID 163968584
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758

Frequently Asked Questions

What is the IUPAC name of N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine?
The IUPAC name of N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine (CID 166861835) is N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine.
What is the SMILES notation for N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine?
The canonical SMILES for N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine is c1ccc(-c2ccc(N(c3ccc4ccc5ccc6ccccc6c5c4c3)c3nccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine?
The InChIKey is IUWIRJAJEIMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-8-27(9-3-1)28-18-21-32(22-19-28)43(41-40-35-12-6-7-13-37(35)44-38(40)24-25-42-41)33-23-20-30-15-17-31-16-14-29-10-4-5-11-34(29)39(31)36(30)26-33/h1-26H.
What are the key properties of N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine?
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-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-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine is sourced from PubChem (CID 166861835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).