1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine

C74H49N3S — CID 89448343

IUPAC1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3cc(-c4ccc5c6c7sc8ccccc8c7ccc6n(-c6ccccc6)c5c4)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c4)c3)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C74H49N3S/c1-4-16-50(17-5-1)54-28-35-61(36-29-54)75(63-39-32-52-20-10-12-22-56(52)44-63)65-46-59(47-66(49-65)76(64-40-33-53-21-11-13-23-57(53)45-64)62-37-30-55(31-38-62)51-18-6-2-7-19-51)58-34-41-69-71(48-58)77(60-24-8-3-9-25-60)70-43-42-68-67-26-14-15-27-72(67)78-74(68)73(69)70/h1-49H
InChIKeyQYGBMIATDZJGCI-UHFFFAOYSA-N
MW1012.29 g/mol
LogP21.40
Rot. Bonds10

About 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine

1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 89448343) has the molecular formula C74H49N3S and a molecular weight of 1012.29 g/mol. Its IUPAC name is 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
PubChem CID89448343
Molecular FormulaC74H49N3S
Molecular Weight1012.29 g/mol
Exact Mass1011.36
IUPAC Name1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3cc(-c4ccc5c6c7sc8ccccc8c7ccc6n(-c6ccccc6)c5c4)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c4)c3)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C74H49N3S/c1-4-16-50(17-5-1)54-28-35-61(36-29-54)75(63-39-32-52-20-10-12-22-56(52)44-63)65-46-59(47-66(49-65)76(64-40-33-53-21-11-13-23-57(53)45-64)62-37-30-55(31-38-62)51-18-6-2-7-19-51)58-34-41-69-71(48-58)77(60-24-8-3-9-25-60)70-43-42-68-67-26-14-15-27-72(67)78-74(68)73(69)70/h1-49H
InChIKeyQYGBMIATDZJGCI-UHFFFAOYSA-N
XLogP21.40
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.29
LogP ≤ 521.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-dibenzothiophen-2-yl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)phenyl]dibenzothiophen-2-amine;N-naphthalen-2-yl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)phenyl]dibenzothiophen-2-amine;N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 160828586
N,4-diphenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)phenyl]aniline;N-naphthalen-1-yl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)phenyl]naphthalen-1-amine;N-naphthalen-2-yl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)phenyl]naphthalen-2-amine
CID 162150455
N,N-dinaphthalen-1-yl-5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-amine;N,N-dinaphthalen-2-yl-5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-amine;N-naphthalen-1-yl-N-naphthalen-2-yl-5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-amine;N-naphthalen-1-yl-5-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 160959389
5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,1-N,3-N,3-N-tetrakis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 118011351
5-[7-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588754
3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline;4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
CID 163486242
1-N,3-N-di(dibenzothiophen-2-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-3-N-(3-phenylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine;1-N,3-N-diphenyl-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine;1-N,1-N,3-N,3-N-tetra(dibenzothiophen-2-yl)-5-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzene-1,3-diamine
CID 159867112
1-N-[4-[4-[3-[4-[N-dibenzothiophen-3-yl-3-naphthalen-2-yl-5-(4-phenyl-N-(4-phenylphenyl)anilino)anilino]phenyl]phenyl]phenyl]phenyl]-5-naphthalen-2-yl-3-N-(9-phenylcarbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 146664119
N-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 129222113
N-phenyl-N-[3-(9-phenylcarbazol-2-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 118349368
N-[3-carbazol-9-yl-5-(9-phenylcarbazol-2-yl)phenyl]-N-naphthalen-2-yldibenzothiophen-2-amine
CID 144888534
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-dinaphthalen-2-yl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 88873441

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine (CID 89448343) is 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3cc(-c4ccc5c6c7sc8ccccc8c7ccc6n(-c6ccccc6)c5c4)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c4)c3)c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is QYGBMIATDZJGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H49N3S/c1-4-16-50(17-5-1)54-28-35-61(36-29-54)75(63-39-32-52-20-10-12-22-56(52)44-63)65-46-59(47-66(49-65)76(64-40-33-53-21-11-13-23-57(53)45-64)62-37-30-55(31-38-62)51-18-6-2-7-19-51)58-34-41-69-71(48-58)77(60-24-8-3-9-25-60)70-43-42-68-67-26-14-15-27-72(67)78-74(68)73(69)70/h1-49H.
What are the key properties of 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine?
1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1012.29 g/mol, XLogP of 21.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dinaphthalen-2-yl-5-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 89448343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).