6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile

C73H42N8 — CID 140878466

IUPAC6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)cc(C#N)n1
InChIInChI=1S/C73H42N8/c1-75-67-43-45(42-46(44-74)76-67)68-69(77-57-32-12-2-22-47(57)48-23-3-13-33-58(48)77)71(79-61-36-16-6-26-51(61)52-27-7-17-37-62(52)79)73(81-65-40-20-10-30-55(65)56-31-11-21-41-66(56)81)72(80-63-38-18-8-28-53(63)54-29-9-19-39-64(54)80)70(68)78-59-34-14-4-24-49(59)50-25-5-15-35-60(50)78/h2-43H
InChIKeyWPPMGZMUANJFID-UHFFFAOYSA-N
MW1031.20 g/mol
LogP18.66
Rot. Bonds6

About 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile

6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile (PubChem CID 140878466) has the molecular formula C73H42N8 and a molecular weight of 1031.20 g/mol. Its IUPAC name is 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile
PubChem CID140878466
Molecular FormulaC73H42N8
Molecular Weight1031.20 g/mol
Exact Mass1030.35
IUPAC Name6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)cc(C#N)n1
InChIInChI=1S/C73H42N8/c1-75-67-43-45(42-46(44-74)76-67)68-69(77-57-32-12-2-22-47(57)48-23-3-13-33-58(48)77)71(79-61-36-16-6-26-51(61)52-27-7-17-37-62(52)79)73(81-65-40-20-10-30-55(65)56-31-11-21-41-66(56)81)72(80-63-38-18-8-28-53(63)54-29-9-19-39-64(54)80)70(68)78-59-34-14-4-24-49(59)50-25-5-15-35-60(50)78/h2-43H
InChIKeyWPPMGZMUANJFID-UHFFFAOYSA-N
XLogP18.66
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.20
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2,4,6-tri(carbazol-9-yl)-3-(5-cyanopyrazin-2-yl)-5-(5-isocyanopyrazin-2-yl)phenyl]pyrazine-2-carbonitrile
CID 164789137
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988
5-[2,4,6-tri(carbazol-9-yl)-3-(2-cyanopyrimidin-5-yl)-5-(2-isocyanopyrimidin-5-yl)phenyl]pyrimidine-2-carbonitrile
CID 140878323
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
3,4,5-tri(carbazol-9-yl)-2,6-diphenylbenzonitrile
CID 139441874
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
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
9-[4-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]carbazole;3-[3,6-di(carbazol-9-yl)-2-phenylphenyl]-5-isocyanobenzonitrile;4-[2,3,4,5-tetra(carbazol-9-yl)-6-(4-isocyanophenyl)phenyl]benzonitrile
CID 158396242

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile (CID 140878466) is 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile is [C-]#[N+]c1cc(-c2c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)cc(C#N)n1.
What is the InChIKey of 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile?
The InChIKey is WPPMGZMUANJFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H42N8/c1-75-67-43-45(42-46(44-74)76-67)68-69(77-57-32-12-2-22-47(57)48-23-3-13-33-58(48)77)71(79-61-36-16-6-26-51(61)52-27-7-17-37-62(52)79)73(81-65-40-20-10-30-55(65)56-31-11-21-41-66(56)81)72(80-63-38-18-8-28-53(63)54-29-9-19-39-64(54)80)70(68)78-59-34-14-4-24-49(59)50-25-5-15-35-60(50)78/h2-43H.
What are the key properties of 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile?
6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile has a molecular weight of 1031.20 g/mol, XLogP of 18.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-4-[2,3,4,5,6-penta(carbazol-9-yl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 140878466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).