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

C58H39N3S — CID 165017692

IUPAC4-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
SMILESc1ccc(N(c2ccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)c2cccc(-c3ccc4c(c3)sc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C58H39N3S/c1-4-17-43(18-5-1)59(48-23-14-16-41(37-48)42-27-34-53-57(38-42)62-56-36-28-40-15-10-11-24-50(40)58(53)56)46-29-31-47(32-30-46)60(44-19-6-2-7-20-44)49-33-35-52-51-25-12-13-26-54(51)61(55(52)39-49)45-21-8-3-9-22-45/h1-39H
InChIKeyAWLRZPDSHQVHDM-UHFFFAOYSA-N
MW810.04 g/mol
LogP16.91
Rot. Bonds8

About 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

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 (PubChem CID 165017692) has the molecular formula C58H39N3S and a molecular weight of 810.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID165017692
Molecular FormulaC58H39N3S
Molecular Weight810.04 g/mol
Exact Mass809.29
IUPAC Name4-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
SMILESc1ccc(N(c2ccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)c2cccc(-c3ccc4c(c3)sc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C58H39N3S/c1-4-17-43(18-5-1)59(48-23-14-16-41(37-48)42-27-34-53-57(38-42)62-56-36-28-40-15-10-11-24-50(40)58(53)56)46-29-31-47(32-30-46)60(44-19-6-2-7-20-44)49-33-35-52-51-25-12-13-26-54(51)61(55(52)39-49)45-21-8-3-9-22-45/h1-39H
InChIKeyAWLRZPDSHQVHDM-UHFFFAOYSA-N
XLogP16.91
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.04
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
CID 170042593
N-naphtho[2,1-b][1]benzothiol-9-yl-9-phenyl-N-[3-(8-phenylnaphthalen-1-yl)phenyl]carbazol-2-amine
CID 169285540
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-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
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
N-[3-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N,9-diphenylcarbazol-2-amine
CID 174258383
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
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-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-9-yl-9-phenylcarbazol-2-amine
CID 170042535

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)c2cccc(-c3ccc4c(c3)sc3ccc5ccccc5c34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is AWLRZPDSHQVHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3S/c1-4-17-43(18-5-1)59(48-23-14-16-41(37-48)42-27-34-53-57(38-42)62-56-36-28-40-15-10-11-24-50(40)58(53)56)46-29-31-47(32-30-46)60(44-19-6-2-7-20-44)49-33-35-52-51-25-12-13-26-54(51)61(55(52)39-49)45-21-8-3-9-22-45/h1-39H.
What are the key properties of 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?
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 has a molecular weight of 810.04 g/mol, XLogP of 16.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165017692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).