3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile

C100H64N10 — CID 122606818

IUPAC3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2c(C#N)c(-c3ccc(C#N)cc3)c(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1
InChIInChI=1S/C100H64N10/c1-104-74-52-50-72(51-53-74)97-91(68-103)96(71-46-42-69(66-101)43-47-71)99(109-92-58-54-83(105(75-26-10-2-11-27-75)76-28-12-3-13-29-76)62-87(92)88-63-84(55-59-93(88)109)106(77-30-14-4-15-31-77)78-32-16-5-17-33-78)98(73-48-44-70(67-102)45-49-73)100(97)110-94-60-56-85(107(79-34-18-6-19-35-79)80-36-20-7-21-37-80)64-89(94)90-65-86(57-61-95(90)110)108(81-38-22-8-23-39-81)82-40-24-9-25-41-82/h2-65H
InChIKeyABRLWSGSQXKFJJ-UHFFFAOYSA-N
MW1405.68 g/mol
LogP26.93
Rot. Bonds17

About 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile

3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile (PubChem CID 122606818) has the molecular formula C100H64N10 and a molecular weight of 1405.68 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
PubChem CID122606818
Molecular FormulaC100H64N10
Molecular Weight1405.68 g/mol
Exact Mass1404.53
IUPAC Name3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
SMILES[C-]#[N+]c1ccc(-c2c(C#N)c(-c3ccc(C#N)cc3)c(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1
InChIInChI=1S/C100H64N10/c1-104-74-52-50-72(51-53-74)97-91(68-103)96(71-46-42-69(66-101)43-47-71)99(109-92-58-54-83(105(75-26-10-2-11-27-75)76-28-12-3-13-29-76)62-87(92)88-63-84(55-59-93(88)109)106(77-30-14-4-15-31-77)78-32-16-5-17-33-78)98(73-48-44-70(67-102)45-49-73)100(97)110-94-60-56-85(107(79-34-18-6-19-35-79)80-36-20-7-21-37-80)64-89(94)90-65-86(57-61-95(90)110)108(81-38-22-8-23-39-81)82-40-24-9-25-41-82/h2-65H
InChIKeyABRLWSGSQXKFJJ-UHFFFAOYSA-N
XLogP26.93
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001405.68
LogP ≤ 526.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile
CID 140745591
1-N,4-N-diphenyl-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine;N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]aniline;N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline;N,9-diphenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;4-[4-(4-isocyano-N-(9-phenylcarbazol-3-yl)anilino)-N-(9-phenylcarbazol-3-yl)anilino]benzonitrile
CID 162131164
4-[3-(N-phenylanilino)carbazol-9-yl]-2,3,5,6-tetrapyridin-4-ylbenzonitrile
CID 142508264
4-[6-[4-[4-[3,6-bis(N-phenylanilino)carbazol-9-yl]-3,5-diisocyanophenyl]phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile
CID 140779440
5-[3-(N-(4-cyanophenyl)anilino)-6-(N-(4-isocyanophenyl)anilino)carbazol-9-yl]-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140779396
N-(4-fluorophenyl)-4-[5-[1-[4-(N-(4-fluorophenyl)anilino)phenyl]-3-methyl-2-phenylindol-5-yl]-3-methyl-2-phenylindol-1-yl]-N-phenylaniline;4-(N-[4-[5-[1-[4-(N-(4-isocyanophenyl)anilino)phenyl]-3-methyl-2-phenylindol-5-yl]-3-methyl-2-phenylindol-1-yl]phenyl]anilino)benzonitrile;4-methyl-N-[4-[3-methyl-5-[3-methyl-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-phenylindol-5-yl]-2-phenylindol-1-yl]phenyl]-N-(4-methylphenyl)aniline
CID 157449123
22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile
CID 140758187
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338
4-(N-[9-(4-fluorophenyl)-6-triphenylsilylcarbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 88953993
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
4-(N-[9-[4-[4-[2,6-bis(3-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-4-isocyanoanilino)benzonitrile
CID 140779389

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile?
The IUPAC name of 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile (CID 122606818) is 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile is [C-]#[N+]c1ccc(-c2c(C#N)c(-c3ccc(C#N)cc3)c(-n3c4ccc(N(c5ccccc5)c5ccccc5)cc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1.
What is the InChIKey of 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile?
The InChIKey is ABRLWSGSQXKFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H64N10/c1-104-74-52-50-72(51-53-74)97-91(68-103)96(71-46-42-69(66-101)43-47-71)99(109-92-58-54-83(105(75-26-10-2-11-27-75)76-28-12-3-13-29-76)62-87(92)88-63-84(55-59-93(88)109)106(77-30-14-4-15-31-77)78-32-16-5-17-33-78)98(73-48-44-70(67-102)45-49-73)100(97)110-94-60-56-85(107(79-34-18-6-19-35-79)80-36-20-7-21-37-80)64-89(94)90-65-86(57-61-95(90)110)108(81-38-22-8-23-39-81)82-40-24-9-25-41-82/h2-65H.
What are the key properties of 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile?
3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile has a molecular weight of 1405.68 g/mol, XLogP of 26.93, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile is sourced from PubChem (CID 122606818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).