5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile

C74H44N10 — CID 140745591

IUPAC5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2c(C#N)c(-c3ccc(C#N)nc3)c(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cn1
InChIInChI=1S/C74H44N10/c1-78-69-41-35-52(48-80-69)71-64(46-77)70(51-34-36-53(45-76)79-47-51)73(83-65-28-16-14-26-60(65)62-42-58(37-39-67(62)83)81(54-18-6-2-7-19-54)55-20-8-3-9-21-55)72(50-32-30-49(44-75)31-33-50)74(71)84-66-29-17-15-27-61(66)63-43-59(38-40-68(63)84)82(56-22-10-4-11-23-56)57-24-12-5-13-25-57/h2-43,47-48H
InChIKeyJGGYASCDBUZGIT-UHFFFAOYSA-N
MW1073.24 g/mol
LogP18.78
Rot. Bonds11

About 5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile

5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile (PubChem CID 140745591) has the molecular formula C74H44N10 and a molecular weight of 1073.24 g/mol. Its IUPAC name is 5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile
PubChem CID140745591
Molecular FormulaC74H44N10
Molecular Weight1073.24 g/mol
Exact Mass1072.38
IUPAC Name5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2c(C#N)c(-c3ccc(C#N)nc3)c(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cn1
InChIInChI=1S/C74H44N10/c1-78-69-41-35-52(48-80-69)71-64(46-77)70(51-34-36-53(45-76)79-47-51)73(83-65-28-16-14-26-60(65)62-42-58(37-39-67(62)83)81(54-18-6-2-7-19-54)55-20-8-3-9-21-55)72(50-32-30-49(44-75)31-33-50)74(71)84-66-29-17-15-27-61(66)63-43-59(38-40-68(63)84)82(56-22-10-4-11-23-56)57-24-12-5-13-25-57/h2-43,47-48H
InChIKeyJGGYASCDBUZGIT-UHFFFAOYSA-N
XLogP18.78
TPSA117.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.24
LogP ≤ 518.78
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

3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 122606818
4-[3-(N-phenylanilino)carbazol-9-yl]-2,3,5,6-tetrapyridin-4-ylbenzonitrile
CID 142508264
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-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile
CID 140779783
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
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140810317
5-[3-[N-[9-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-4-(4-phenylphenyl)anilino]carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 140810338
5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126734487
3,5-bis(benzo[c]carbazol-7-yl)-2,4,6-tris(4-cyanophenyl)benzonitrile
CID 118051776

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 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) is 5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile is [C-]#[N+]c1ccc(-c2c(C#N)c(-c3ccc(C#N)nc3)c(-n3c4ccccc4c4cc(N(c5ccccc5)c5ccccc5)ccc43)c(-c3ccc(C#N)cc3)c2-n2c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)cn1.
What is the InChIKey of 5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile?
The InChIKey is JGGYASCDBUZGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44N10/c1-78-69-41-35-52(48-80-69)71-64(46-77)70(51-34-36-53(45-76)79-47-51)73(83-65-28-16-14-26-60(65)62-42-58(37-39-67(62)83)81(54-18-6-2-7-19-54)55-20-8-3-9-21-55)72(50-32-30-49(44-75)31-33-50)74(71)84-66-29-17-15-27-61(66)63-43-59(38-40-68(63)84)82(56-22-10-4-11-23-56)57-24-12-5-13-25-57/h2-43,47-48H.
What are the key properties of 5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile?
5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile has a molecular weight of 1073.24 g/mol, XLogP of 18.78, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyano-5-(4-cyanophenyl)-3-(6-isocyano-3-pyridinyl)-4,6-bis[3-(N-phenylanilino)carbazol-9-yl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 140745591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).