N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine

C52H33NS — CID 167183913

IUPACN-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4c3ccc3ccccc34)cc2)c2cccc3cc4c(cc23)sc2ccccc24)cc1
InChIInChI=1S/C52H33NS/c1-2-13-34(14-3-1)40-18-8-10-22-48(40)53(49-23-12-17-38-32-47-43-21-9-11-24-50(43)54-51(47)33-46(38)49)39-28-25-36(26-29-39)45-31-37-16-5-7-20-42(37)52-41-19-6-4-15-35(41)27-30-44(45)52/h1-33H
InChIKeyYSEFCYUUPMGNRO-UHFFFAOYSA-N
MW703.91 g/mol
LogP15.47
Rot. Bonds5

About N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine

N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine (PubChem CID 167183913) has the molecular formula C52H33NS and a molecular weight of 703.91 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
PubChem CID167183913
Molecular FormulaC52H33NS
Molecular Weight703.91 g/mol
Exact Mass703.23
IUPAC NameN-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4c3ccc3ccccc34)cc2)c2cccc3cc4c(cc23)sc2ccccc24)cc1
InChIInChI=1S/C52H33NS/c1-2-13-34(14-3-1)40-18-8-10-22-48(40)53(49-23-12-17-38-32-47-43-21-9-11-24-50(43)54-51(47)33-46(38)49)39-28-25-36(26-29-39)45-31-37-16-5-7-20-42(37)52-41-19-6-4-15-35(41)27-30-44(45)52/h1-33H
InChIKeyYSEFCYUUPMGNRO-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-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine with MolForge

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Related Compounds

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-benzo[c]phenanthren-5-yl-N-(4-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183536
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167326162
N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167235897
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501553
N-(3-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167184438
N-(2-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-2-phenylaniline
CID 167324520
2-dibenzothiophen-3-yl-N-(2-naphthalen-1-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167324592
N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 169007799
N-chrysen-4-yl-N-(4-phenylphenyl)naphtho[6,7-b][1]benzothiol-10-amine
CID 170140698
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501939

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine (CID 167183913) is N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine is c1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4c3ccc3ccccc34)cc2)c2cccc3cc4c(cc23)sc2ccccc24)cc1.
What is the InChIKey of N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
The InChIKey is YSEFCYUUPMGNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NS/c1-2-13-34(14-3-1)40-18-8-10-22-48(40)53(49-23-12-17-38-32-47-43-21-9-11-24-50(43)54-51(47)33-46(38)49)39-28-25-36(26-29-39)45-31-37-16-5-7-20-42(37)52-41-19-6-4-15-35(41)27-30-44(45)52/h1-33H.
What are the key properties of N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine?
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-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-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine is sourced from PubChem (CID 167183913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).