3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine

C46H31NS — CID 169280771

IUPAC3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4cc(-c5ccccc5)ccc4c4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C46H31NS/c1-4-12-32(13-5-1)35-20-25-39(26-21-35)47(40-27-22-36(23-28-40)33-14-6-2-7-15-33)43-31-38-30-37(34-16-8-3-9-17-34)24-29-41(38)46-45(43)42-18-10-11-19-44(42)48-46/h1-31H
InChIKeyBLGHFKLSAFBJCB-UHFFFAOYSA-N
MW629.83 g/mol
LogP13.68
Rot. Bonds6

About 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine

3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine (PubChem CID 169280771) has the molecular formula C46H31NS and a molecular weight of 629.83 g/mol. Its IUPAC name is 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine.

Molecular Properties

Compound Name3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine
PubChem CID169280771
Molecular FormulaC46H31NS
Molecular Weight629.83 g/mol
Exact Mass629.22
IUPAC Name3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4cc(-c5ccccc5)ccc4c4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C46H31NS/c1-4-12-32(13-5-1)35-20-25-39(26-21-35)47(40-27-22-36(23-28-40)33-14-6-2-7-15-33)43-31-38-30-37(34-16-8-3-9-17-34)24-29-41(38)46-45(43)42-18-10-11-19-44(42)48-46/h1-31H
InChIKeyBLGHFKLSAFBJCB-UHFFFAOYSA-N
XLogP13.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine with MolForge

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Related Compounds

N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166566107
N-[3-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylnaphthalen-2-yl)naphtho[1,2-b][1]benzothiol-6-amine
CID 169007286
N-[3-[3-[dibenzothiophen-1-yl-(4-phenylnaphthalen-1-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine
CID 167086483
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139355171
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-1-phenyldibenzothiophen-4-amine
CID 171434505
N-[3-[3-(4-naphtho[1,2-b][1]benzothiol-6-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
CID 167086766
3-N-(4-dibenzothiophen-3-ylphenyl)-1-N-phenyl-1-N,3-N-bis(4-phenylphenyl)dibenzothiophene-1,3-diamine
CID 177116813
N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine;N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
CID 165009860
N-(7-phenylphenanthren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 164747989
2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine
CID 156558364
7-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167397690
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine?
The IUPAC name of 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine (CID 169280771) is 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine.
What is the SMILES notation for 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine?
The canonical SMILES for 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc4cc(-c5ccccc5)ccc4c4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine?
The InChIKey is BLGHFKLSAFBJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS/c1-4-12-32(13-5-1)35-20-25-39(26-21-35)47(40-27-22-36(23-28-40)33-14-6-2-7-15-33)43-31-38-30-37(34-16-8-3-9-17-34)24-29-41(38)46-45(43)42-18-10-11-19-44(42)48-46/h1-31H.
What are the key properties of 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine?
3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine has a molecular weight of 629.83 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-6-amine is sourced from PubChem (CID 169280771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).