2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole

C66H44F3N3 — CID 171927494

IUPAC2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole
SMILESFC(F)(F)c1cc(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c(-c2cccc(-c3ccccc3)n2)cc1-n1c2cc(=C3C=CC=CC3)ccc2c2ccc(=C3C=CC=CC3)cc21
InChIInChI=1S/C66H44F3N3/c67-66(68,69)57-42-64(71-60-37-48(43-17-6-1-7-18-43)29-33-52(60)53-34-30-49(38-61(53)71)44-19-8-2-9-20-44)56(59-28-16-27-58(70-59)47-25-14-5-15-26-47)41-65(57)72-62-39-50(45-21-10-3-11-22-45)31-35-54(62)55-36-32-51(40-63(55)72)46-23-12-4-13-24-46/h1-21,23,25-42H,22,24H2
InChIKeyHEBWWMKJTKYAPX-UHFFFAOYSA-N
MW936.09 g/mol
LogP16.30
Rot. Bonds6

About 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole

2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole (PubChem CID 171927494) has the molecular formula C66H44F3N3 and a molecular weight of 936.09 g/mol. Its IUPAC name is 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

Compound Name2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole
PubChem CID171927494
Molecular FormulaC66H44F3N3
Molecular Weight936.09 g/mol
Exact Mass935.35
IUPAC Name2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole
SMILESFC(F)(F)c1cc(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c(-c2cccc(-c3ccccc3)n2)cc1-n1c2cc(=C3C=CC=CC3)ccc2c2ccc(=C3C=CC=CC3)cc21
InChIInChI=1S/C66H44F3N3/c67-66(68,69)57-42-64(71-60-37-48(43-17-6-1-7-18-43)29-33-52(60)53-34-30-49(38-61(53)71)44-19-8-2-9-20-44)56(59-28-16-27-58(70-59)47-25-14-5-15-26-47)41-65(57)72-62-39-50(45-21-10-3-11-22-45)31-35-54(62)55-36-32-51(40-63(55)72)46-23-12-4-13-24-46/h1-21,23,25-42H,22,24H2
InChIKeyHEBWWMKJTKYAPX-UHFFFAOYSA-N
XLogP16.30
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.09
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[4-(3-cyanocarbazol-9-yl)-2-(6-phenyl-2-pyridinyl)-5-(trifluoromethyl)phenyl]carbazole-3-carbonitrile
CID 155216680
2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole
CID 171929927
9-[2-(3-isocyanophenyl)-4-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole
CID 155646802
9-[2-(2,7-dimethylcarbazol-9-yl)-4-(6-phenyl-2-pyridinyl)-5-(trifluoromethyl)phenyl]-2,7-dimethylcarbazole
CID 155216770
4-[9-[2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-5-(6-phenyl-2-pyridinyl)-4-(trifluoromethyl)phenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155216775
9-[2-(3,5-difluorophenyl)-4-(2,7-diphenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-2,7-diphenylcarbazole;9-[2-(3,5-difluorophenyl)-4-(2-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-2-phenylcarbazole;9-[2-(3,5-difluorophenyl)-4-(3-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-phenylcarbazole
CID 158702120
3-[4,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 146237978
4-(6-phenyl-2-pyridinyl)-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 146845706
9-[3-[2,7-bis(6-cyclohexa-2,4-dien-1-ylidene-3-pyridinylidene)carbazol-9-yl]-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]-2,7-bis(6-phenyl-3-pyridinyl)carbazole
CID 162611053
9-[4-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3-isocyanophenyl)-5-(trifluoromethyl)phenyl]-3,6-bis(6-phenyl-2-pyridinyl)carbazole
CID 155647075
2-(6-phenyl-3-pyridinyl)-9-[4-[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
CID 142502050
2,5-bis[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 142501945

Frequently Asked Questions

What is the IUPAC name of 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole?
The IUPAC name of 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole (CID 171927494) is 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole.
What is the SMILES notation for 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole?
The canonical SMILES for 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole is FC(F)(F)c1cc(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c(-c2cccc(-c3ccccc3)n2)cc1-n1c2cc(=C3C=CC=CC3)ccc2c2ccc(=C3C=CC=CC3)cc21.
What is the InChIKey of 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole?
The InChIKey is HEBWWMKJTKYAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44F3N3/c67-66(68,69)57-42-64(71-60-37-48(43-17-6-1-7-18-43)29-33-52(60)53-34-30-49(38-61(53)71)44-19-8-2-9-20-44)56(59-28-16-27-58(70-59)47-25-14-5-15-26-47)41-65(57)72-62-39-50(45-21-10-3-11-22-45)31-35-54(62)55-36-32-51(40-63(55)72)46-23-12-4-13-24-46/h1-21,23,25-42H,22,24H2.
What are the key properties of 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole?
2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole has a molecular weight of 936.09 g/mol, XLogP of 16.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[4-(2,7-diphenylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 171927494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).