N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine

C46H29NS — CID 167183406

IUPACN-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(ccc5ccc6ccccc6c54)c3)c3ccc4sc5ccc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C46H29NS/c1-2-9-30(10-3-1)34-13-8-14-36(27-34)47(38-23-26-43-42(29-38)46-40-16-7-5-12-32(40)21-25-44(46)48-43)37-22-24-41-35(28-37)20-19-33-18-17-31-11-4-6-15-39(31)45(33)41/h1-29H
InChIKeyGVHWHQMVBQJBNS-UHFFFAOYSA-N
MW627.81 g/mol
LogP13.80
Rot. Bonds4

About N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine

N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine (PubChem CID 167183406) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
PubChem CID167183406
Molecular FormulaC46H29NS
Molecular Weight627.81 g/mol
Exact Mass627.20
IUPAC NameN-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(ccc5ccc6ccccc6c54)c3)c3ccc4sc5ccc6ccccc6c5c4c3)c2)cc1
InChIInChI=1S/C46H29NS/c1-2-9-30(10-3-1)34-13-8-14-36(27-34)47(38-23-26-43-42(29-38)46-40-16-7-5-12-32(40)21-25-44(46)48-43)37-22-24-41-35(28-37)20-19-33-18-17-31-11-4-6-15-39(31)45(33)41/h1-29H
InChIKeyGVHWHQMVBQJBNS-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-(3-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N,8-diphenyldibenzothiophen-2-amine
CID 170050563
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
CID 118616579
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N,N-bis(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 177116933
N-benzo[g]phenanthren-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167182764
N-naphthalen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 90263592
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 167184091
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052

Frequently Asked Questions

What is the IUPAC name of N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
The IUPAC name of N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine (CID 167183406) is N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine.
What is the SMILES notation for N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
The canonical SMILES for N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine is c1ccc(-c2cccc(N(c3ccc4c(ccc5ccc6ccccc6c54)c3)c3ccc4sc5ccc6ccccc6c5c4c3)c2)cc1.
What is the InChIKey of N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
The InChIKey is GVHWHQMVBQJBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-2-9-30(10-3-1)34-13-8-14-36(27-34)47(38-23-26-43-42(29-38)46-40-16-7-5-12-32(40)21-25-44(46)48-43)37-22-24-41-35(28-37)20-19-33-18-17-31-11-4-6-15-39(31)45(33)41/h1-29H.
What are the key properties of N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine?
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-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-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine is sourced from PubChem (CID 167183406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).