9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine

C40H28N2S — CID 169293357

IUPAC9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(sc4c5ccccc5ccc34)c2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H28N2S/c1-5-16-30(17-6-1)41(31-18-7-2-8-19-31)37-28-27-36-35-26-25-29-15-13-14-24-34(29)39(35)43-40(36)38(37)42(32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-28H
InChIKeyFHVKCRRIRNDPNT-UHFFFAOYSA-N
MW568.75 g/mol
LogP12.15
Rot. Bonds6

About 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine

9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine (PubChem CID 169293357) has the molecular formula C40H28N2S and a molecular weight of 568.75 g/mol. Its IUPAC name is 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine.

Molecular Properties

Compound Name9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine
PubChem CID169293357
Molecular FormulaC40H28N2S
Molecular Weight568.75 g/mol
Exact Mass568.20
IUPAC Name9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(sc4c5ccccc5ccc34)c2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H28N2S/c1-5-16-30(17-6-1)41(31-18-7-2-8-19-31)37-28-27-36-35-26-25-29-15-13-14-24-34(29)39(35)43-40(36)38(37)42(32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-28H
InChIKeyFHVKCRRIRNDPNT-UHFFFAOYSA-N
XLogP12.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-N,10-N,10-N-triphenyl-9-N-(2-phenylphenyl)naphtho[1,2-b][1]benzothiole-9,10-diamine
CID 166856306
9-N,10-N-diphenyl-9-N,10-N-bis(2-phenylphenyl)naphtho[1,2-b][1]benzothiole-9,10-diamine
CID 166856071
N-phenyl-N,10-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170675156
N,N-diphenyl-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 90263727
7-N,10-N-diphenyl-7-N-(2-phenylphenyl)-10-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,10-diamine
CID 166856559
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167277417
8-N,10-N-dinaphthalen-2-yl-10-N-phenyl-8-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-8,10-diamine
CID 166856058
N-benzo[c]phenanthren-2-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167184240
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzothiol-8-amine
CID 167182873
7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856828
N-benzo[g]phenanthren-3-yl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167183460
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine?
The IUPAC name of 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine (CID 169293357) is 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine.
What is the SMILES notation for 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine?
The canonical SMILES for 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine is c1ccc(N(c2ccccc2)c2ccc3c(sc4c5ccccc5ccc34)c2N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine?
The InChIKey is FHVKCRRIRNDPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2S/c1-5-16-30(17-6-1)41(31-18-7-2-8-19-31)37-28-27-36-35-26-25-29-15-13-14-24-34(29)39(35)43-40(36)38(37)42(32-20-9-3-10-21-32)33-22-11-4-12-23-33/h1-28H.
What are the key properties of 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine?
9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine has a molecular weight of 568.75 g/mol, XLogP of 12.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,9-N,10-N,10-N-tetraphenylnaphtho[1,2-b][1]benzothiole-9,10-diamine is sourced from PubChem (CID 169293357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).