N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine

C46H29NS — CID 167182794

IUPACN-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
SMILESc1ccc(N(c2ccc(-c3cc4ccc5ccccc5c4c4ccccc34)cc2)c2ccc3c(ccc4c5ccccc5sc34)c2)cc1
InChIInChI=1S/C46H29NS/c1-2-11-34(12-3-1)47(36-25-27-38-32(28-36)22-26-42-40-15-8-9-17-44(40)48-46(38)42)35-23-20-31(21-24-35)43-29-33-19-18-30-10-4-5-13-37(30)45(33)41-16-7-6-14-39(41)43/h1-29H
InChIKeyCBKIOBRRVKICQL-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine

N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine (PubChem CID 167182794) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
PubChem CID167182794
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine
SMILESc1ccc(N(c2ccc(-c3cc4ccc5ccccc5c4c4ccccc34)cc2)c2ccc3c(ccc4c5ccccc5sc34)c2)cc1
InChIInChI=1S/C46H29NS/c1-2-11-34(12-3-1)47(36-25-27-38-32(28-36)22-26-42-40-15-8-9-17-44(40)48-46(38)42)35-23-20-31(21-24-35)43-29-33-19-18-30-10-4-5-13-37(30)45(33)41-16-7-6-14-39(41)43/h1-29H
InChIKeyCBKIOBRRVKICQL-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-phenyl-N-(3-phenylphenyl)-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721434
N-(4-chrysen-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-4-amine
CID 170140786
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182788
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 167183498
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(4-phenylphenyl)naphtho[3,2-b][1]benzothiol-8-amine
CID 167183314
N-phenanthren-2-yl-N-(3-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169007164
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)naphtho[2,3-b][1]benzothiol-9-amine
CID 167184454
N-phenyl-N-(4-phenylphenyl)-9-thiahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine
CID 164721626
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
7-N-dibenzothiophen-2-yl-7-N-(4-dibenzothiophen-4-ylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;7-N-(4-dibenzothiophen-4-ylphenyl)-7-N-(4-naphthalen-1-ylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;7-N-naphtho[1,2-b][1]benzothiol-8-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 157139417
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-triphenylen-2-ylnaphtho[1,2-b][1]benzothiol-9-amine
CID 169007355

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine?
The IUPAC name of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine (CID 167182794) is N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine.
What is the SMILES notation for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine?
The canonical SMILES for N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine is c1ccc(N(c2ccc(-c3cc4ccc5ccccc5c4c4ccccc34)cc2)c2ccc3c(ccc4c5ccccc5sc34)c2)cc1.
What is the InChIKey of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine?
The InChIKey is CBKIOBRRVKICQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-11-34(12-3-1)47(36-25-27-38-32(28-36)22-26-42-40-15-8-9-17-44(40)48-46(38)42)35-23-20-31(21-24-35)43-29-33-19-18-30-10-4-5-13-37(30)45(33)41-16-7-6-14-39(41)43/h1-29H.
What are the key properties of N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine?
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-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-benzo[c]phenanthren-5-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzothiol-3-amine is sourced from PubChem (CID 167182794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).