3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine

C52H34N2S — CID 171754697

IUPAC3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cc(C4=Nc5ccccc5C4)cc4sc5cc6ccccc6cc5c34)cc2)cc1
InChIInChI=1S/C52H34N2S/c1-2-10-34(11-3-1)36-20-24-44(25-21-36)54(45-26-22-37(23-27-45)41-19-18-35-12-4-5-13-38(35)28-41)49-31-43(48-30-42-16-8-9-17-47(42)53-48)33-51-52(49)46-29-39-14-6-7-15-40(39)32-50(46)55-51/h1-29,31-33H,30H2
InChIKeyBMJFCYXGHUZNJU-UHFFFAOYSA-N
MW718.93 g/mol
LogP14.84
Rot. Bonds6

About 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine

3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (PubChem CID 171754697) has the molecular formula C52H34N2S and a molecular weight of 718.93 g/mol. Its IUPAC name is 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.

Molecular Properties

Compound Name3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
PubChem CID171754697
Molecular FormulaC52H34N2S
Molecular Weight718.93 g/mol
Exact Mass718.24
IUPAC Name3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cc(C4=Nc5ccccc5C4)cc4sc5cc6ccccc6cc5c34)cc2)cc1
InChIInChI=1S/C52H34N2S/c1-2-10-34(11-3-1)36-20-24-44(25-21-36)54(45-26-22-37(23-27-45)41-19-18-35-12-4-5-13-38(35)28-41)49-31-43(48-30-42-16-8-9-17-47(42)53-48)33-51-52(49)46-29-39-14-6-7-15-40(39)32-50(46)55-51/h1-29,31-33H,30H2
InChIKeyBMJFCYXGHUZNJU-UHFFFAOYSA-N
XLogP14.84
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856335
1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856317
9-(3H-indol-2-yl)-N-(6-phenylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-5-amine
CID 171754416
7-(3H-indol-2-yl)-N-naphthalen-2-yl-N-(4-phenylphenyl)-9H-fluoren-3-amine
CID 171755217
N-[3-[3-[dibenzothiophen-1-yl-(6-phenylnaphthalen-2-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 167086502
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
CID 169007438
N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
CID 149367038
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007066
N-(4-naphthalen-2-ylphenyl)-N-naphtho[2,3-b][1]benzothiol-1-yl-9-phenylcarbazol-3-amine
CID 163883658
3-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 168767536

Frequently Asked Questions

What is the IUPAC name of 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The IUPAC name of 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine (CID 171754697) is 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine.
What is the SMILES notation for 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The canonical SMILES for 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3cc(C4=Nc5ccccc5C4)cc4sc5cc6ccccc6cc5c34)cc2)cc1.
What is the InChIKey of 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
The InChIKey is BMJFCYXGHUZNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S/c1-2-10-34(11-3-1)36-20-24-44(25-21-36)54(45-26-22-37(23-27-45)41-19-18-35-12-4-5-13-38(35)28-41)49-31-43(48-30-42-16-8-9-17-47(42)53-48)33-51-52(49)46-29-39-14-6-7-15-40(39)32-50(46)55-51/h1-29,31-33H,30H2.
What are the key properties of 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine?
3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine has a molecular weight of 718.93 g/mol, XLogP of 14.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-indol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine is sourced from PubChem (CID 171754697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).