9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile

C44H24N6 — CID 153486506

IUPAC9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cncc(-n5c6ccccc6c6ccc(C#N)cc65)c4-c4ccccc4C#N)c3c2)cc1
InChIInChI=1S/C44H24N6/c1-47-32-18-15-29(16-19-32)30-17-21-37-35-11-5-7-13-39(35)50(41(37)23-30)43-27-48-26-42(44(43)33-9-3-2-8-31(33)25-46)49-38-12-6-4-10-34(38)36-20-14-28(24-45)22-40(36)49/h2-23,26-27H
InChIKeyZRZGFMOPORLQKG-UHFFFAOYSA-N
MW636.72 g/mol
LogP10.90
Rot. Bonds4

About 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile

9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile (PubChem CID 153486506) has the molecular formula C44H24N6 and a molecular weight of 636.72 g/mol. Its IUPAC name is 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile
PubChem CID153486506
Molecular FormulaC44H24N6
Molecular Weight636.72 g/mol
Exact Mass636.21
IUPAC Name9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cncc(-n5c6ccccc6c6ccc(C#N)cc65)c4-c4ccccc4C#N)c3c2)cc1
InChIInChI=1S/C44H24N6/c1-47-32-18-15-29(16-19-32)30-17-21-37-35-11-5-7-13-39(35)50(41(37)23-30)43-27-48-26-42(44(43)33-9-3-2-8-31(33)25-46)49-38-12-6-4-10-34(38)36-20-14-28(24-45)22-40(36)49/h2-23,26-27H
InChIKeyZRZGFMOPORLQKG-UHFFFAOYSA-N
XLogP10.90
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(4-cyanophenyl)carbazol-9-yl]-5-[2-(4-isocyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153486386
2-[9-[5-[2,7-bis(2-cyanophenyl)carbazol-9-yl]-4-(4-cyanophenyl)-3-pyridinyl]-7-(2-cyanophenyl)carbazol-2-yl]benzonitrile
CID 166057505
4-[4-cyano-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]benzonitrile;4-[4-cyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]-2-[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-[3-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]benzonitrile
CID 159711862
4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153486616
2-[3,5-bis(2-tert-butylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146544402
3-[4-[3-(4-cyanophenyl)carbazol-9-yl]-3-pyridinyl]-4-[3-(4-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153455428
2-[3,5-bis[3-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146544406
2-[3,5-bis[2-(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 162609734
2-[3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 142452378
9-[4-[4-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604405
9-[3-cyano-2-[2-[4-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603584
4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
CID 164784541

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile?
The IUPAC name of 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile (CID 153486506) is 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile is [C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cncc(-n5c6ccccc6c6ccc(C#N)cc65)c4-c4ccccc4C#N)c3c2)cc1.
What is the InChIKey of 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile?
The InChIKey is ZRZGFMOPORLQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N6/c1-47-32-18-15-29(16-19-32)30-17-21-37-35-11-5-7-13-39(35)50(41(37)23-30)43-27-48-26-42(44(43)33-9-3-2-8-31(33)25-46)49-38-12-6-4-10-34(38)36-20-14-28(24-45)22-40(36)49/h2-23,26-27H.
What are the key properties of 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile?
9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile has a molecular weight of 636.72 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-cyanophenyl)-5-[2-(4-isocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazole-2-carbonitrile is sourced from PubChem (CID 153486506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).