2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile

C68H40N6 — CID 164835709

IUPAC2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccccc2)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C68H40N6/c1-70-66-64(43-20-4-2-5-21-43)55(42-69)67(73-60-34-18-12-28-51(60)53-40-45(36-38-62(53)73)71-56-30-14-8-24-47(56)48-25-9-15-31-57(48)71)65(44-22-6-3-7-23-44)68(66)74-61-35-19-13-29-52(61)54-41-46(37-39-63(54)74)72-58-32-16-10-26-49(58)50-27-11-17-33-59(50)72/h2-41H
InChIKeyNAOSCTXNKUMKSX-UHFFFAOYSA-N
MW941.11 g/mol
LogP17.83
Rot. Bonds6

About 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile

2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 164835709) has the molecular formula C68H40N6 and a molecular weight of 941.11 g/mol. Its IUPAC name is 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

Compound Name2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
PubChem CID164835709
Molecular FormulaC68H40N6
Molecular Weight941.11 g/mol
Exact Mass940.33
IUPAC Name2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccccc2)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
InChIInChI=1S/C68H40N6/c1-70-66-64(43-20-4-2-5-21-43)55(42-69)67(73-60-34-18-12-28-51(60)53-40-45(36-38-62(53)73)71-56-30-14-8-24-47(56)48-25-9-15-31-57(48)71)65(44-22-6-3-7-23-44)68(66)74-61-35-19-13-29-52(61)54-41-46(37-39-63(54)74)72-58-32-16-10-26-49(58)50-27-11-17-33-59(50)72/h2-41H
InChIKeyNAOSCTXNKUMKSX-UHFFFAOYSA-N
XLogP17.83
TPSA47.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.11
LogP ≤ 517.83
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

2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile
CID 172519211
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 176850513
2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile
CID 154596862
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile
CID 164971729
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
2-(3,4,7,8,9,10,20,21,22,23,26,27-dodecadeuterio-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(3-phenylcarbazol-9-yl)benzonitrile
CID 172518841
2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile
CID 154596877
4-carbazol-9-yl-2-(7,23-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 172519102
4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 172518863
3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
CID 172519441

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile?
The IUPAC name of 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile (CID 164835709) is 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile.
What is the SMILES notation for 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile?
The canonical SMILES for 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)c(-c2ccccc2)c1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.
What is the InChIKey of 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile?
The InChIKey is NAOSCTXNKUMKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N6/c1-70-66-64(43-20-4-2-5-21-43)55(42-69)67(73-60-34-18-12-28-51(60)53-40-45(36-38-62(53)73)71-56-30-14-8-24-47(56)48-25-9-15-31-57(48)71)65(44-22-6-3-7-23-44)68(66)74-61-35-19-13-29-52(61)54-41-46(37-39-63(54)74)72-58-32-16-10-26-49(58)50-27-11-17-33-59(50)72/h2-41H.
What are the key properties of 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile?
2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 941.11 g/mol, XLogP of 17.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 164835709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).