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

C41H26N2S — CID 166862238

IUPACN-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3nccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-8-27(9-3-1)28-14-18-31(19-15-28)43(41-40-38(24-25-42-41)37-12-6-7-13-39(37)44-40)32-20-23-34-30(26-32)17-22-35-33-11-5-4-10-29(33)16-21-36(34)35/h1-26H
InChIKeyLMISUALRKPZELH-UHFFFAOYSA-N
MW578.74 g/mol
LogP12.05
Rot. Bonds4

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

N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine (PubChem CID 166862238) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine.

Molecular Properties

Compound NameN-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
PubChem CID166862238
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC NameN-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3nccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C41H26N2S/c1-2-8-27(9-3-1)28-14-18-31(19-15-28)43(41-40-38(24-25-42-41)37-12-6-7-13-39(37)44-40)32-20-23-34-30(26-32)17-22-35-33-11-5-4-10-29(33)16-21-36(34)35/h1-26H
InChIKeyLMISUALRKPZELH-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,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
CID 166860562
N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
CID 163626318
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-1-amine
CID 166861835
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 167183498
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-chrysen-3-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-8-amine
CID 166861116

Frequently Asked Questions

What is the IUPAC name of N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine?
The IUPAC name of N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine (CID 166862238) is N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine.
What is the SMILES notation for N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine?
The canonical SMILES for N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine is c1ccc(-c2ccc(N(c3ccc4c(ccc5c6ccccc6ccc45)c3)c3nccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine?
The InChIKey is LMISUALRKPZELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-2-8-27(9-3-1)28-14-18-31(19-15-28)43(41-40-38(24-25-42-41)37-12-6-7-13-39(37)44-40)32-20-23-34-30(26-32)17-22-35-33-11-5-4-10-29(33)16-21-36(34)35/h1-26H.
What are the key properties of N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine?
N-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-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-chrysen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine is sourced from PubChem (CID 166862238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).