N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine

C66H44N4S — CID 153468476

IUPACN,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine
SMILESc1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4sccc34)c3ccccc23)cc1
InChIInChI=1S/C66H44N4S/c1-5-19-45(20-6-1)67(49-33-37-63-58(43-49)55-29-15-17-31-60(55)69(63)47-23-9-3-10-24-47)62-39-35-52(51-27-13-14-28-54(51)62)53-36-40-65(66-57(53)41-42-71-66)68(46-21-7-2-8-22-46)50-34-38-64-59(44-50)56-30-16-18-32-61(56)70(64)48-25-11-4-12-26-48/h1-44H
InChIKeyARXUZGNLFWKTCQ-UHFFFAOYSA-N
MW925.17 g/mol
LogP18.86
Rot. Bonds9

About N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine

N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine (PubChem CID 153468476) has the molecular formula C66H44N4S and a molecular weight of 925.17 g/mol. Its IUPAC name is N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine.

Molecular Properties

Compound NameN,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine
PubChem CID153468476
Molecular FormulaC66H44N4S
Molecular Weight925.17 g/mol
Exact Mass924.33
IUPAC NameN,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine
SMILESc1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4sccc34)c3ccccc23)cc1
InChIInChI=1S/C66H44N4S/c1-5-19-45(20-6-1)67(49-33-37-63-58(43-49)55-29-15-17-31-60(55)69(63)47-23-9-3-10-24-47)62-39-35-52(51-27-13-14-28-54(51)62)53-36-40-65(66-57(53)41-42-71-66)68(46-21-7-2-8-22-46)50-34-38-64-59(44-50)56-30-16-18-32-61(56)70(64)48-25-11-4-12-26-48/h1-44H
InChIKeyARXUZGNLFWKTCQ-UHFFFAOYSA-N
XLogP18.86
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.17
LogP ≤ 518.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,7-N-dinaphthalen-1-yl-4-N,7-N-bis(9-phenylcarbazol-3-yl)-1-benzothiophene-4,7-diamine
CID 153468472
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
N,N-bis(4-methylphenyl)-9-[3-[3-(N-(4-phenylnaphthalen-1-yl)anilino)carbazol-9-yl]phenyl]carbazol-3-amine
CID 163999771
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-[4-(N-phenylanilino)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159618005
N-(4-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 71038259
1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(2-phenylphenyl)-3-N-[3-(N-(2-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
CID 177275849
9-phenyl-N-(2-phenylphenyl)-N-[4-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 167019949
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
9-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 58651963
N,5,9-triphenyl-N-(9-phenylcarbazol-3-yl)carbazol-4-amine
CID 169009800
N-naphthalen-2-yl-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]naphthalen-1-yl]-9-phenylcarbazol-3-amine
CID 70938071

Frequently Asked Questions

What is the IUPAC name of N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine?
The IUPAC name of N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine (CID 153468476) is N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine.
What is the SMILES notation for N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine?
The canonical SMILES for N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine is c1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4sccc34)c3ccccc23)cc1.
What is the InChIKey of N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine?
The InChIKey is ARXUZGNLFWKTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N4S/c1-5-19-45(20-6-1)67(49-33-37-63-58(43-49)55-29-15-17-31-60(55)69(63)47-23-9-3-10-24-47)62-39-35-52(51-27-13-14-28-54(51)62)53-36-40-65(66-57(53)41-42-71-66)68(46-21-7-2-8-22-46)50-34-38-64-59(44-50)56-30-16-18-32-61(56)70(64)48-25-11-4-12-26-48/h1-44H.
What are the key properties of N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine?
N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine has a molecular weight of 925.17 g/mol, XLogP of 18.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)naphthalen-1-yl]-1-benzothiophen-7-yl]carbazol-3-amine is sourced from PubChem (CID 153468476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).