N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine

C52H33NS — CID 167184438

IUPACN-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
SMILESc1ccc(-c2cccc(N(c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)c3cccc4cc5c(cc34)sc3ccccc35)c2)cc1
InChIInChI=1S/C52H33NS/c1-2-13-34(14-3-1)36-16-10-19-40(29-36)53(49-25-12-18-38-31-48-44-23-8-9-26-50(44)54-51(48)33-47(38)49)41-20-11-17-37(30-41)46-32-39-28-27-35-15-4-5-21-42(35)52(39)45-24-7-6-22-43(45)46/h1-33H
InChIKeyNGMIALIRGQVZNE-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

About N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine

N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine (PubChem CID 167184438) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine.

Molecular Properties

Compound NameN-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
PubChem CID167184438
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
SMILESc1ccc(-c2cccc(N(c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)c3cccc4cc5c(cc34)sc3ccccc35)c2)cc1
InChIInChI=1S/C52H33NS/c1-2-13-34(14-3-1)36-16-10-19-40(29-36)53(49-25-12-18-38-31-48-44-23-8-9-26-50(44)54-51(48)33-47(38)49)41-20-11-17-37(30-41)46-32-39-28-27-35-15-4-5-21-42(35)52(39)45-24-7-6-22-43(45)46/h1-33H
InChIKeyNGMIALIRGQVZNE-UHFFFAOYSA-N
XLogP15.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.91
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine with MolForge

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Related Compounds

N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
CID 167184454
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline
CID 164721803
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183314
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183913
N-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183532
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 167184560
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(2-phenylphenyl)phenanthren-2-amine
CID 171054315
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-4-amine
CID 167183386
2-dibenzothiophen-3-yl-N-[3-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 167325670
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475

Frequently Asked Questions

What is the IUPAC name of N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
The IUPAC name of N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine (CID 167184438) is N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine.
What is the SMILES notation for N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
The canonical SMILES for N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine is c1ccc(-c2cccc(N(c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)c3cccc4cc5c(cc34)sc3ccccc35)c2)cc1.
What is the InChIKey of N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
The InChIKey is NGMIALIRGQVZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-13-34(14-3-1)36-16-10-19-40(29-36)53(49-25-12-18-38-31-48-44-23-8-9-26-50(44)54-51(48)33-47(38)49)41-20-11-17-37(30-41)46-32-39-28-27-35-15-4-5-21-42(35)52(39)45-24-7-6-22-43(45)46/h1-33H.
What are the key properties of N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine has a molecular weight of 703.91 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine is sourced from PubChem (CID 167184438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).