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

C46H31NS — CID 170037433

IUPACN-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-4-12-32(13-5-1)33-20-23-37(24-21-33)47(38-26-28-41-36(30-38)22-29-45-46(41)42-18-10-11-19-44(42)48-45)39-25-27-40(34-14-6-2-7-15-34)43(31-39)35-16-8-3-9-17-35/h1-31H
InChIKeyKDDGYRXDQRWHMP-UHFFFAOYSA-N
MW629.83 g/mol
LogP13.68
Rot. Bonds6

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

N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (PubChem CID 170037433) has the molecular formula C46H31NS and a molecular weight of 629.83 g/mol. Its IUPAC name is N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
PubChem CID170037433
Molecular FormulaC46H31NS
Molecular Weight629.83 g/mol
Exact Mass629.22
IUPAC NameN-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc2)cc1
InChIInChI=1S/C46H31NS/c1-4-12-32(13-5-1)33-20-23-37(24-21-33)47(38-26-28-41-36(30-38)22-29-45-46(41)42-18-10-11-19-44(42)48-45)39-25-27-40(34-14-6-2-7-15-34)43(31-39)35-16-8-3-9-17-35/h1-31H
InChIKeyKDDGYRXDQRWHMP-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

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Related Compounds

N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037124
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170037663
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
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-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;ethanethiol
CID 145242767
N-(4-dibenzothiophen-1-ylphenyl)-4-(3,4-diphenylphenyl)-N-phenylaniline
CID 164831978
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170038025

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The IUPAC name of N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (CID 170037433) is N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.
What is the SMILES notation for N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The canonical SMILES for N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)c(-c4ccccc4)c3)c3ccc4c(ccc5sc6ccccc6c54)c3)cc2)cc1.
What is the InChIKey of N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The InChIKey is KDDGYRXDQRWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS/c1-4-12-32(13-5-1)33-20-23-37(24-21-33)47(38-26-28-41-36(30-38)22-29-45-46(41)42-18-10-11-19-44(42)48-45)39-25-27-40(34-14-6-2-7-15-34)43(31-39)35-16-8-3-9-17-35/h1-31H.
What are the key properties of N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-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 N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is sourced from PubChem (CID 170037433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).