N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine

C40H27NS — CID 170037124

IUPACN-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4ccc5sc6ccccc6c5c4c3)cc2)cc1
InChIInChI=1S/C40H27NS/c1-3-11-28(12-4-1)34-15-7-8-16-35(34)29-19-23-32(24-20-29)41(31-13-5-2-6-14-31)33-25-21-30-22-26-39-40(37(30)27-33)36-17-9-10-18-38(36)42-39/h1-27H
InChIKeyGAHQMMAAWCOLTP-UHFFFAOYSA-N
MW553.73 g/mol
LogP12.01
Rot. Bonds5

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

N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine (PubChem CID 170037124) has the molecular formula C40H27NS and a molecular weight of 553.73 g/mol. Its IUPAC name is N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
PubChem CID170037124
Molecular FormulaC40H27NS
Molecular Weight553.73 g/mol
Exact Mass553.19
IUPAC NameN-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4ccc5sc6ccccc6c5c4c3)cc2)cc1
InChIInChI=1S/C40H27NS/c1-3-11-28(12-4-1)34-15-7-8-16-35(34)29-19-23-32(24-20-29)41(31-13-5-2-6-14-31)33-25-21-30-22-26-39-40(37(30)27-33)36-17-9-10-18-38(36)42-39/h1-27H
InChIKeyGAHQMMAAWCOLTP-UHFFFAOYSA-N
XLogP12.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039130
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037433
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
CID 170036987
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170038025
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine
CID 165003854
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
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-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039350
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine?
The IUPAC name of N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine (CID 170037124) is N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine.
What is the SMILES notation for N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine?
The canonical SMILES for N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine is c1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4ccc5sc6ccccc6c5c4c3)cc2)cc1.
What is the InChIKey of N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine?
The InChIKey is GAHQMMAAWCOLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NS/c1-3-11-28(12-4-1)34-15-7-8-16-35(34)29-19-23-32(24-20-29)41(31-13-5-2-6-14-31)33-25-21-30-22-26-39-40(37(30)27-33)36-17-9-10-18-38(36)42-39/h1-27H.
What are the key properties of N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine?
N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine has a molecular weight of 553.73 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine is sourced from PubChem (CID 170037124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).