3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile

C134H85F3N6 — CID 160794832

IUPAC3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.N#Cc1c(F)c(-c2ccccc2)c(F)c(F)c1-c1ccccc1.c1ccc(-c2ccc3[nH]c4ccc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C91H58N4.C24H17N.C19H10F3N/c92-59-80-87(66-37-21-7-22-38-66)90(94-83-49-43-70(62-29-13-3-14-30-62)55-76(83)77-56-71(44-50-84(77)94)63-31-15-4-16-32-63)91(95-85-51-45-72(64-33-17-5-18-34-64)57-78(85)79-58-73(46-52-86(79)95)65-35-19-6-20-36-65)88(67-39-23-8-24-40-67)89(80)93-81-47-41-68(60-25-9-1-10-26-60)53-74(81)75-54-69(42-48-82(75)93)61-27-11-2-12-28-61;1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24(22)25-23)18-9-5-2-6-10-18;20-17-14(11-23)15(12-7-3-1-4-8-12)18(21)19(22)16(17)13-9-5-2-6-10-13/h1-58H;1-16,25H;1-10H
InChIKeySCHOLBKFYFNCLB-UHFFFAOYSA-N
MW1836.19 g/mol
LogP36.15
Rot. Bonds15

About 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile

3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile (PubChem CID 160794832) has the molecular formula C134H85F3N6 and a molecular weight of 1836.19 g/mol. Its IUPAC name is 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile.

Molecular Properties

Compound Name3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile
PubChem CID160794832
Molecular FormulaC134H85F3N6
Molecular Weight1836.19 g/mol
Exact Mass1834.68
IUPAC Name3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.N#Cc1c(F)c(-c2ccccc2)c(F)c(F)c1-c1ccccc1.c1ccc(-c2ccc3[nH]c4ccc(-c5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C91H58N4.C24H17N.C19H10F3N/c92-59-80-87(66-37-21-7-22-38-66)90(94-83-49-43-70(62-29-13-3-14-30-62)55-76(83)77-56-71(44-50-84(77)94)63-31-15-4-16-32-63)91(95-85-51-45-72(64-33-17-5-18-34-64)57-78(85)79-58-73(46-52-86(79)95)65-35-19-6-20-36-65)88(67-39-23-8-24-40-67)89(80)93-81-47-41-68(60-25-9-1-10-26-60)53-74(81)75-54-69(42-48-82(75)93)61-27-11-2-12-28-61;1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24(22)25-23)18-9-5-2-6-10-18;20-17-14(11-23)15(12-7-3-1-4-8-12)18(21)19(22)16(17)13-9-5-2-6-10-13/h1-58H;1-16,25H;1-10H
InChIKeySCHOLBKFYFNCLB-UHFFFAOYSA-N
XLogP36.15
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001836.19
LogP ≤ 536.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile with MolForge

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Related Compounds

3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole
CID 160954311
2,4-bis(3,6-diphenylcarbazol-9-yl)-3,5-diphenyl-6-[4-phenyl-2-(3-phenylphenyl)anilino]benzonitrile
CID 146532453
3-(3,6-dimethylcarbazol-9-yl)-22-fluoro-5-[3-(4-fluorophenyl)phenyl]-12-methyl-8-azaheptacyclo[24.3.1.115,19.02,7.08,16.09,14.020,25]hentriaconta-1(29),2(7),3,5,9(14),10,12,15,17,19(31),20(25),21,23,26(30),27-pentadecaene-4,6-dicarbonitrile
CID 163831396
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 121312232
2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile?
The IUPAC name of 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile (CID 160794832) is 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile.
What is the SMILES notation for 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile?
The canonical SMILES for 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile is N#Cc1c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.N#Cc1c(F)c(-c2ccccc2)c(F)c(F)c1-c1ccccc1.c1ccc(-c2ccc3[nH]c4ccc(-c5ccccc5)cc4c3c2)cc1.
What is the InChIKey of 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile?
The InChIKey is SCHOLBKFYFNCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H58N4.C24H17N.C19H10F3N/c92-59-80-87(66-37-21-7-22-38-66)90(94-83-49-43-70(62-29-13-3-14-30-62)55-76(83)77-56-71(44-50-84(77)94)63-31-15-4-16-32-63)91(95-85-51-45-72(64-33-17-5-18-34-64)57-78(85)79-58-73(46-52-86(79)95)65-35-19-6-20-36-65)88(67-39-23-8-24-40-67)89(80)93-81-47-41-68(60-25-9-1-10-26-60)53-74(81)75-54-69(42-48-82(75)93)61-27-11-2-12-28-61;1-3-7-17(8-4-1)19-11-13-23-21(15-19)22-16-20(12-14-24(22)25-23)18-9-5-2-6-10-18;20-17-14(11-23)15(12-7-3-1-4-8-12)18(21)19(22)16(17)13-9-5-2-6-10-13/h1-58H;1-16,25H;1-10H.
What are the key properties of 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile?
3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile has a molecular weight of 1836.19 g/mol, XLogP of 36.15, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile is sourced from PubChem (CID 160794832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).