2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile

C45H30N4 — CID 167280223

IUPAC2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile
SMILESC#C/C=C(\C=C(/C)c1ccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)cc1C#N)n1c2c(c3ccccc31)CCC=C2
InChIInChI=1S/C45H30N4/c1-3-13-34(48-41-20-8-4-15-37(41)38-16-5-9-21-42(38)48)26-30(2)35-25-24-31(27-33(35)29-47)36-19-12-14-32(28-46)45(36)49-43-22-10-6-17-39(43)40-18-7-11-23-44(40)49/h1,4,6-15,17-27H,5,16H2,2H3/b30-26+,34-13+
InChIKeyIEYAPUXKRSHDGO-JNQFUWNZSA-N
MW626.76 g/mol
LogP10.69
Rot. Bonds5

About 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile

2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile (PubChem CID 167280223) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile
PubChem CID167280223
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile
SMILESC#C/C=C(\C=C(/C)c1ccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)cc1C#N)n1c2c(c3ccccc31)CCC=C2
InChIInChI=1S/C45H30N4/c1-3-13-34(48-41-20-8-4-15-37(41)38-16-5-9-21-42(38)48)26-30(2)35-25-24-31(27-33(35)29-47)36-19-12-14-32(28-46)45(36)49-43-22-10-6-17-39(43)40-18-7-11-23-44(40)49/h1,4,6-15,17-27H,5,16H2,2H3/b30-26+,34-13+
InChIKeyIEYAPUXKRSHDGO-JNQFUWNZSA-N
XLogP10.69
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 118983962
4-carbazol-9-yl-6-(3,4-dihydrocarbazol-9-yl)-5-phenylbenzene-1,3-dicarbonitrile
CID 166727336
2-carbazol-9-yl-3-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]benzonitrile
CID 155080383
9-[3-[4-(2-carbazol-9-yl-3-cyanophenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081749
2-carbazol-9-yl-3-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]benzonitrile
CID 167336323
2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile
CID 126582442
9-prop-1-en-2-yl-3,4-dihydrocarbazole
CID 155237406
9-[2-cyano-6-(8-cyanodibenzothiophen-2-yl)phenyl]carbazole-3-carbonitrile
CID 122575971
4-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]-5-(3,4-dihydrocarbazol-9-yl)benzene-1,2-dicarbonitrile
CID 167280735
3-(2-carbazol-9-ylphenyl)-4-[4-cyano-3-(3,4-dihydrocarbazol-9-yl)phenyl]benzonitrile
CID 167280385
4,6-di(carbazol-9-yl)-2-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146580320
2-carbazol-9-yl-3-[4-(3-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155079640

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile?
The IUPAC name of 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile (CID 167280223) is 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile is C#C/C=C(\C=C(/C)c1ccc(-c2cccc(C#N)c2-n2c3ccccc3c3ccccc32)cc1C#N)n1c2c(c3ccccc31)CCC=C2.
What is the InChIKey of 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile?
The InChIKey is IEYAPUXKRSHDGO-JNQFUWNZSA-N. The full InChI is InChI=1S/C45H30N4/c1-3-13-34(48-41-20-8-4-15-37(41)38-16-5-9-21-42(38)48)26-30(2)35-25-24-31(27-33(35)29-47)36-19-12-14-32(28-46)45(36)49-43-22-10-6-17-39(43)40-18-7-11-23-44(40)49/h1,4,6-15,17-27H,5,16H2,2H3/b30-26+,34-13+.
What are the key properties of 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile?
2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile has a molecular weight of 626.76 g/mol, XLogP of 10.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-3-[3-cyano-4-[(2E,4E)-4-(3,4-dihydrocarbazol-9-yl)hepta-2,4-dien-6-yn-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 167280223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).