2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine

C62H41N3S — CID 129178911

IUPAC2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine
SMILESc1ccc(N(c2cc(N(c3ccccc3)c3cccc4ccccc34)c3sc4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc4c3c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C62H41N3S/c1-4-22-46(23-5-1)63(56-32-16-20-42-18-10-12-28-50(42)56)49-40-55-54-37-35-45(44-34-36-53-52-30-14-15-31-58(52)64(59(53)38-44)47-24-6-2-7-25-47)39-61(54)66-62(55)60(41-49)65(48-26-8-3-9-27-48)57-33-17-21-43-19-11-13-29-51(43)57/h1-41H
InChIKeyJMBJALNBWSKNKF-UHFFFAOYSA-N
MW860.10 g/mol
LogP18.06
Rot. Bonds8

About 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine

2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine (PubChem CID 129178911) has the molecular formula C62H41N3S and a molecular weight of 860.10 g/mol. Its IUPAC name is 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine
PubChem CID129178911
Molecular FormulaC62H41N3S
Molecular Weight860.10 g/mol
Exact Mass859.30
IUPAC Name2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine
SMILESc1ccc(N(c2cc(N(c3ccccc3)c3cccc4ccccc34)c3sc4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc4c3c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C62H41N3S/c1-4-22-46(23-5-1)63(56-32-16-20-42-18-10-12-28-50(42)56)49-40-55-54-37-35-45(44-34-36-53-52-30-14-15-31-58(52)64(59(53)38-44)47-24-6-2-7-25-47)39-61(54)66-62(55)60(41-49)65(48-26-8-3-9-27-48)57-33-17-21-43-19-11-13-29-51(43)57/h1-41H
InChIKeyJMBJALNBWSKNKF-UHFFFAOYSA-N
XLogP18.06
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.10
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-naphthalen-1-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 129085135
N-naphthalen-1-yl-N-[3-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]dibenzothiophen-3-amine
CID 129085119
N-[4-(2,9-diphenylcarbazol-3-yl)phenyl]-N-phenyldibenzothiophen-4-amine
CID 155051715
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-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)phenyl]naphthalen-1-amine
CID 89448210
N-(2-dibenzothiophen-3-ylphenyl)-N-naphthalen-1-yl-9-phenylcarbazol-3-amine
CID 167324605
N-[4-[4-(2-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 118152627
N-dibenzothiophen-3-yl-6-phenyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-4-amine
CID 168814330
N-(4-phenylphenyl)-N-[4-[2-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]naphthalen-1-amine
CID 126627984
N-naphthalen-1-yl-N,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578629
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 168790590
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167277297

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine?
The IUPAC name of 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine (CID 129178911) is 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine.
What is the SMILES notation for 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine?
The canonical SMILES for 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine is c1ccc(N(c2cc(N(c3ccccc3)c3cccc4ccccc34)c3sc4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc4c3c2)c2cccc3ccccc23)cc1.
What is the InChIKey of 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine?
The InChIKey is JMBJALNBWSKNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3S/c1-4-22-46(23-5-1)63(56-32-16-20-42-18-10-12-28-50(42)56)49-40-55-54-37-35-45(44-34-36-53-52-30-14-15-31-58(52)64(59(53)38-44)47-24-6-2-7-25-47)39-61(54)66-62(55)60(41-49)65(48-26-8-3-9-27-48)57-33-17-21-43-19-11-13-29-51(43)57/h1-41H.
What are the key properties of 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine?
2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine has a molecular weight of 860.10 g/mol, XLogP of 18.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dinaphthalen-1-yl-2-N,4-N-diphenyl-7-(9-phenylcarbazol-2-yl)dibenzothiophene-2,4-diamine is sourced from PubChem (CID 129178911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).