7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine

C46H32N2S — CID 166856828

IUPAC7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)c4c(c3)sc3c5ccccc5ccc34)c2)cc1
InChIInChI=1S/C46H32N2S/c1-5-16-33(17-6-1)35-19-15-26-39(30-35)47(36-20-7-2-8-21-36)40-31-43(48(37-22-9-3-10-23-37)38-24-11-4-12-25-38)45-42-29-28-34-18-13-14-27-41(34)46(42)49-44(45)32-40/h1-32H
InChIKeyBMOWBPSUNHRGFM-UHFFFAOYSA-N
MW644.84 g/mol
LogP13.81
Rot. Bonds7

About 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine

7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine (PubChem CID 166856828) has the molecular formula C46H32N2S and a molecular weight of 644.84 g/mol. Its IUPAC name is 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine.

Molecular Properties

Compound Name7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
PubChem CID166856828
Molecular FormulaC46H32N2S
Molecular Weight644.84 g/mol
Exact Mass644.23
IUPAC Name7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)c4c(c3)sc3c5ccccc5ccc34)c2)cc1
InChIInChI=1S/C46H32N2S/c1-5-16-33(17-6-1)35-19-15-26-39(30-35)47(36-20-7-2-8-21-36)40-31-43(48(37-22-9-3-10-23-37)38-24-11-4-12-25-38)45-42-29-28-34-18-13-14-27-41(34)46(42)49-44(45)32-40/h1-32H
InChIKeyBMOWBPSUNHRGFM-UHFFFAOYSA-N
XLogP13.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine with MolForge

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Related Compounds

7-N-phenyl-9-N-(3-phenylphenyl)-7-N,9-N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine
CID 166856623
N,N-bis(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170050252
1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856317
1-N-naphtho[1,2-b][1]benzothiol-8-yl-1-N,3-N-diphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-3-yl]dibenzothiophene-1,3-diamine
CID 146550645
N,N-bis[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170272338
N-(4-benzo[c]phenanthren-1-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167184559
N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine
CID 167086451
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
1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856012
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
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine?
The IUPAC name of 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine (CID 166856828) is 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine.
What is the SMILES notation for 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine?
The canonical SMILES for 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine is c1ccc(-c2cccc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)c4c(c3)sc3c5ccccc5ccc34)c2)cc1.
What is the InChIKey of 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine?
The InChIKey is BMOWBPSUNHRGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S/c1-5-16-33(17-6-1)35-19-15-26-39(30-35)47(36-20-7-2-8-21-36)40-31-43(48(37-22-9-3-10-23-37)38-24-11-4-12-25-38)45-42-29-28-34-18-13-14-27-41(34)46(42)49-44(45)32-40/h1-32H.
What are the key properties of 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine?
7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine has a molecular weight of 644.84 g/mol, XLogP of 13.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N,9-N-triphenyl-9-N-(3-phenylphenyl)naphtho[1,2-b][1]benzothiole-7,9-diamine is sourced from PubChem (CID 166856828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).