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

C66H48N4 — CID 177275849

IUPAC1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(2-phenylphenyl)-3-N-[3-(N-(2-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccccc4-c4ccccc4)c3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)cc1
InChIInChI=1S/C66H48N4/c1-6-24-49(25-7-1)59-38-16-19-41-63(59)68(51-28-10-3-11-29-51)56-36-22-34-54(46-56)67(58-44-45-66-62(48-58)61-40-18-21-43-65(61)70(66)53-32-14-5-15-33-53)55-35-23-37-57(47-55)69(52-30-12-4-13-31-52)64-42-20-17-39-60(64)50-26-8-2-9-27-50/h1-48H
InChIKeyHWMBHYJXGFPOFX-UHFFFAOYSA-N
MW897.14 g/mol
LogP18.53
Rot. Bonds12

About 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

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 (PubChem CID 177275849) has the molecular formula C66H48N4 and a molecular weight of 897.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(2-phenylphenyl)-3-N-[3-(N-(2-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
PubChem CID177275849
Molecular FormulaC66H48N4
Molecular Weight897.14 g/mol
Exact Mass896.39
IUPAC Name1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(2-phenylphenyl)-3-N-[3-(N-(2-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
SMILESc1ccc(-c2ccccc2N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccccc4-c4ccccc4)c3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)cc1
InChIInChI=1S/C66H48N4/c1-6-24-49(25-7-1)59-38-16-19-41-63(59)68(51-28-10-3-11-29-51)56-36-22-34-54(46-56)67(58-44-45-66-62(48-58)61-40-18-21-43-65(61)70(66)53-32-14-5-15-33-53)55-35-23-37-57(47-55)69(52-30-12-4-13-31-52)64-42-20-17-39-60(64)50-26-8-2-9-27-50/h1-48H
InChIKeyHWMBHYJXGFPOFX-UHFFFAOYSA-N
XLogP18.53
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.14
LogP ≤ 518.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-phenyl-N-(2-phenylphenyl)-N-[4-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 167019949
1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)-3-N-[3-(N-[4-(2-phenylphenyl)phenyl]anilino)phenyl]benzene-1,3-diamine
CID 177275922
5,9-diphenyl-N-(9-phenylcarbazol-3-yl)-N-(2-phenylphenyl)carbazol-3-amine
CID 169010368
N,5,9-triphenyl-N-(9-phenylcarbazol-3-yl)carbazol-4-amine
CID 169009800
N,N-bis[4-(4-carbazol-9-ylphenyl)phenyl]-2-phenylaniline;2-phenyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;2-phenyl-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 158204517
N-(4-carbazol-9-ylphenyl)-5,9-diphenyl-N-(2-phenylphenyl)carbazol-3-amine
CID 169010216
5,9-diphenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(2-phenylphenyl)carbazol-3-amine
CID 169009793
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
N-[3-(9-phenylcarbazol-3-yl)phenyl]-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172502793
2-phenyl-N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-[4-[3-phenyl-2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 168790601
N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172503183
N,2-diphenyl-N-[4-[8-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]aniline
CID 169016116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccccc2N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccccc4-c4ccccc4)c3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is HWMBHYJXGFPOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N4/c1-6-24-49(25-7-1)59-38-16-19-41-63(59)68(51-28-10-3-11-29-51)56-36-22-34-54(46-56)67(58-44-45-66-62(48-58)61-40-18-21-43-65(61)70(66)53-32-14-5-15-33-53)55-35-23-37-57(47-55)69(52-30-12-4-13-31-52)64-42-20-17-39-60(64)50-26-8-2-9-27-50/h1-48H.
What are the key properties of 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?
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 has a molecular weight of 897.14 g/mol, XLogP of 18.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177275849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).