6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

C29H21NS — CID 171730649

IUPAC6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCc1cc2ccccc2c2c1sc1c(Nc3ccc(-c4ccccc4)cc3)cccc12
InChIInChI=1S/C29H21NS/c1-19-18-22-10-5-6-11-24(22)27-25-12-7-13-26(29(25)31-28(19)27)30-23-16-14-21(15-17-23)20-8-3-2-4-9-20/h2-18,30H,1H3
InChIKeyXMFCNMZBUJMSGS-UHFFFAOYSA-N
MW415.56 g/mol
LogP8.93
Rot. Bonds3

About 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (PubChem CID 171730649) has the molecular formula C29H21NS and a molecular weight of 415.56 g/mol. Its IUPAC name is 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.

Molecular Properties

Compound Name6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
PubChem CID171730649
Molecular FormulaC29H21NS
Molecular Weight415.56 g/mol
Exact Mass415.14
IUPAC Name6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESCc1cc2ccccc2c2c1sc1c(Nc3ccc(-c4ccccc4)cc3)cccc12
InChIInChI=1S/C29H21NS/c1-19-18-22-10-5-6-11-24(22)27-25-12-7-13-26(29(25)31-28(19)27)30-23-16-14-21(15-17-23)20-8-3-2-4-9-20/h2-18,30H,1H3
InChIKeyXMFCNMZBUJMSGS-UHFFFAOYSA-N
XLogP8.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 59029878
N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 58672315
N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177113837
N-(4-methylphenyl)-6-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 126561028
N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 177286416
N-(4-methylphenyl)phenanthren-4-amine
CID 122607190
2-[2-(4-naphthalen-1-ylanilino)phenyl]-N-(4-phenylphenyl)aniline
CID 139322198
N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 147227535
N-(4-anthracen-9-ylphenyl)-4-phenylaniline;ethane
CID 142283277
N-(4-anthracen-9-ylphenyl)-4-phenylaniline
CID 134240819
N-(4-phenanthren-2-ylphenyl)-7-phenyldibenzofuran-1-amine
CID 167397588
N-(4-methylphenyl)-9-naphthalen-1-ylanthracen-1-amine
CID 150848719

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The IUPAC name of 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (CID 171730649) is 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.
What is the SMILES notation for 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The canonical SMILES for 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is Cc1cc2ccccc2c2c1sc1c(Nc3ccc(-c4ccccc4)cc3)cccc12.
What is the InChIKey of 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The InChIKey is XMFCNMZBUJMSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NS/c1-19-18-22-10-5-6-11-24(22)27-25-12-7-13-26(29(25)31-28(19)27)30-23-16-14-21(15-17-23)20-8-3-2-4-9-20/h2-18,30H,1H3.
What are the key properties of 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine has a molecular weight of 415.56 g/mol, XLogP of 8.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is sourced from PubChem (CID 171730649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).