N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine

C52H34N2S — CID 170042593

IUPACN-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)sc4ccc6ccccc6c45)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc1
InChIInChI=1S/C52H34N2S/c1-3-12-35(13-4-1)38-15-11-18-42(32-38)53(43-28-30-46-45-20-9-10-21-48(45)54(49(46)34-43)40-16-5-2-6-17-40)41-26-22-36(23-27-41)39-24-29-47-51(33-39)55-50-31-25-37-14-7-8-19-44(37)52(47)50/h1-34H
InChIKeyPLPATTRSWPBYOD-UHFFFAOYSA-N
MW718.93 g/mol
LogP15.11
Rot. Bonds6

About N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine

N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine (PubChem CID 170042593) has the molecular formula C52H34N2S and a molecular weight of 718.93 g/mol. Its IUPAC name is N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine.

Molecular Properties

Compound NameN-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
PubChem CID170042593
Molecular FormulaC52H34N2S
Molecular Weight718.93 g/mol
Exact Mass718.24
IUPAC NameN-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)sc4ccc6ccccc6c45)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc1
InChIInChI=1S/C52H34N2S/c1-3-12-35(13-4-1)38-15-11-18-42(32-38)53(43-28-30-46-45-20-9-10-21-48(45)54(49(46)34-43)40-16-5-2-6-17-40)41-26-22-36(23-27-41)39-24-29-47-51(33-39)55-50-31-25-37-14-7-8-19-44(37)52(47)50/h1-34H
InChIKeyPLPATTRSWPBYOD-UHFFFAOYSA-N
XLogP15.11
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
CID 165017692
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 170042092
N-naphtho[2,1-b][1]benzothiol-9-yl-9-phenyl-N-[3-(8-phenylnaphthalen-1-yl)phenyl]carbazol-2-amine
CID 169285540
N-naphtho[2,1-b][1]benzothiol-9-yl-N-phenyl-5-(4-phenylphenyl)benzo[b]carbazol-2-amine
CID 163536806
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 168807456
N-naphtho[2,1-b][1]benzothiol-9-yl-N-(4-phenylnaphthalen-1-yl)-9-(3-phenylphenyl)carbazol-2-amine
CID 166997307
N-[3-(9-phenylcarbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 129085131
N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
CID 174258406
4-N-naphtho[2,1-b][1]benzothiol-11-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
CID 165032934
3-N-dibenzothiophen-3-yl-1-N-phenyl-3-N-[3-(9-phenylcarbazol-2-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 158726355
N-[3-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N,9-diphenylcarbazol-2-amine
CID 174258383
N-(4-chrysen-5-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
CID 170139000

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine?
The IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine (CID 170042593) is N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine.
What is the SMILES notation for N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine?
The canonical SMILES for N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine is c1ccc(-c2cccc(N(c3ccc(-c4ccc5c(c4)sc4ccc6ccccc6c45)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc1.
What is the InChIKey of N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine?
The InChIKey is PLPATTRSWPBYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S/c1-3-12-35(13-4-1)38-15-11-18-42(32-38)53(43-28-30-46-45-20-9-10-21-48(45)54(49(46)34-43)40-16-5-2-6-17-40)41-26-22-36(23-27-41)39-24-29-47-51(33-39)55-50-31-25-37-14-7-8-19-44(37)52(47)50/h1-34H.
What are the key properties of N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine?
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine has a molecular weight of 718.93 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine is sourced from PubChem (CID 170042593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).