N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine

C46H29NS — CID 170140786

IUPACN-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine
SMILESc1ccc(N(c2ccc(-c3cc4ccccc4c4ccc5ccccc5c34)cc2)c2cccc3c2ccc2c4ccccc4sc32)cc1
InChIInChI=1S/C46H29NS/c1-2-13-33(14-3-1)47(43-19-10-18-40-37(43)27-28-41-38-17-8-9-20-44(38)48-46(40)41)34-24-21-31(22-25-34)42-29-32-12-5-6-15-35(32)39-26-23-30-11-4-7-16-36(30)45(39)42/h1-29H
InChIKeyPKCSWOFDJGDZHD-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine

N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine (PubChem CID 170140786) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine.

Molecular Properties

Compound NameN-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine
PubChem CID170140786
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine
SMILESc1ccc(N(c2ccc(-c3cc4ccccc4c4ccc5ccccc5c34)cc2)c2cccc3c2ccc2c4ccccc4sc32)cc1
InChIInChI=1S/C46H29NS/c1-2-13-33(14-3-1)47(43-19-10-18-40-37(43)27-28-41-38-17-8-9-20-44(38)48-46(40)41)34-24-21-31(22-25-34)42-29-32-12-5-6-15-35(32)39-26-23-30-11-4-7-16-36(30)45(39)42/h1-29H
InChIKeyPKCSWOFDJGDZHD-UHFFFAOYSA-N
XLogP13.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-(4-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 169007439
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
CID 167182794
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-8-amine
CID 169007328
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine?
The IUPAC name of N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine (CID 170140786) is N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine.
What is the SMILES notation for N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine?
The canonical SMILES for N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine is c1ccc(N(c2ccc(-c3cc4ccccc4c4ccc5ccccc5c34)cc2)c2cccc3c2ccc2c4ccccc4sc32)cc1.
What is the InChIKey of N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine?
The InChIKey is PKCSWOFDJGDZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-13-33(14-3-1)47(43-19-10-18-40-37(43)27-28-41-38-17-8-9-20-44(38)48-46(40)41)34-24-21-31(22-25-34)42-29-32-12-5-6-15-35(32)39-26-23-30-11-4-7-16-36(30)45(39)42/h1-29H.
What are the key properties of N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine?
N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine has a molecular weight of 627.81 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine is sourced from PubChem (CID 170140786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).