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

C52H35N3S — CID 165032934

IUPAC4-N-naphtho[2,1-b][1]benzothiol-11-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
SMILESc1ccc(N(c2ccc(N(c3ccccc3)c3cccc4sc5ccc6ccccc6c5c34)cc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C52H35N3S/c1-4-16-37(17-5-1)53(42-32-33-45-44-23-12-13-24-46(44)55(48(45)35-42)39-20-8-3-9-21-39)40-28-30-41(31-29-40)54(38-18-6-2-7-19-38)47-25-14-26-49-52(47)51-43-22-11-10-15-36(43)27-34-50(51)56-49/h1-35H
InChIKeyYAFWNOBHBBVMMJ-UHFFFAOYSA-N
MW733.94 g/mol
LogP15.24
Rot. Bonds7

About 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

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 (PubChem CID 165032934) has the molecular formula C52H35N3S and a molecular weight of 733.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-N-naphtho[2,1-b][1]benzothiol-11-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
PubChem CID165032934
Molecular FormulaC52H35N3S
Molecular Weight733.94 g/mol
Exact Mass733.26
IUPAC Name4-N-naphtho[2,1-b][1]benzothiol-11-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
SMILESc1ccc(N(c2ccc(N(c3ccccc3)c3cccc4sc5ccc6ccccc6c5c34)cc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C52H35N3S/c1-4-16-37(17-5-1)53(42-32-33-45-44-23-12-13-24-46(44)55(48(45)35-42)39-20-8-3-9-21-39)40-28-30-41(31-29-40)54(38-18-6-2-7-19-38)47-25-14-26-49-52(47)51-43-22-11-10-15-36(43)27-34-50(51)56-49/h1-35H
InChIKeyYAFWNOBHBBVMMJ-UHFFFAOYSA-N
XLogP15.24
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
N-chrysen-5-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-2-amine
CID 170139006
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
CID 170042593
N-dibenzofuran-1-yl-N-naphtho[2,1-b][1]benzothiol-2-yl-9-phenylcarbazol-2-amine
CID 170041494
N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
CID 170138626
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 168807456
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
6-N-[7-(N-naphthalen-1-ylanilino)dibenzothiophen-2-yl]-2-N,2-N,9-triphenyl-6-N-(4-phenylphenyl)carbazole-2,6-diamine
CID 129194367
N-dibenzothiophen-1-yl-9-phenyl-N-(9-phenylcarbazol-4-yl)carbazol-2-amine
CID 170286393
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 170042092
N-benzo[c]phenanthren-1-yl-N,9-diphenylcarbazol-3-amine
CID 167182825

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc(N(c3ccccc3)c3cccc4sc5ccc6ccccc6c5c34)cc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 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?
The InChIKey is YAFWNOBHBBVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3S/c1-4-16-37(17-5-1)53(42-32-33-45-44-23-12-13-24-46(44)55(48(45)35-42)39-20-8-3-9-21-39)40-28-30-41(31-29-40)54(38-18-6-2-7-19-38)47-25-14-26-49-52(47)51-43-22-11-10-15-36(43)27-34-50(51)56-49/h1-35H.
What are the key properties of 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?
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 has a molecular weight of 733.94 g/mol, XLogP of 15.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165032934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).