4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C99H60F3N15 — CID 134300599

IUPAC4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C99H60F3N15/c1-60-50-73(52-75(51-60)99(100,101)102)76-58-86(117-83-48-44-71(97-112-91(65-34-18-6-19-35-65)106-92(113-97)66-36-20-7-21-37-66)55-79(83)80-56-72(45-49-84(80)117)98-114-93(67-38-22-8-23-39-67)107-94(115-98)68-40-24-9-25-41-68)85(57-74(76)59-103)116-81-46-42-69(95-108-87(61-26-10-2-11-27-61)104-88(109-95)62-28-12-3-13-29-62)53-77(81)78-54-70(43-47-82(78)116)96-110-89(63-30-14-4-15-31-63)105-90(111-96)64-32-16-5-17-33-64/h2-58H,1H3
InChIKeyGKINCACVICMPNI-UHFFFAOYSA-N
MW1516.67 g/mol
LogP23.49
Rot. Bonds15

About 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134300599) has the molecular formula C99H60F3N15 and a molecular weight of 1516.67 g/mol. Its IUPAC name is 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134300599
Molecular FormulaC99H60F3N15
Molecular Weight1516.67 g/mol
Exact Mass1515.51
IUPAC Name4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C99H60F3N15/c1-60-50-73(52-75(51-60)99(100,101)102)76-58-86(117-83-48-44-71(97-112-91(65-34-18-6-19-35-65)106-92(113-97)66-36-20-7-21-37-66)55-79(83)80-56-72(45-49-84(80)117)98-114-93(67-38-22-8-23-39-67)107-94(115-98)68-40-24-9-25-41-68)85(57-74(76)59-103)116-81-46-42-69(95-108-87(61-26-10-2-11-27-61)104-88(109-95)62-28-12-3-13-29-62)53-77(81)78-54-70(43-47-82(78)116)96-110-89(63-30-14-4-15-31-63)105-90(111-96)64-32-16-5-17-33-64/h2-58H,1H3
InChIKeyGKINCACVICMPNI-UHFFFAOYSA-N
XLogP23.49
TPSA188.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.67
LogP ≤ 523.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134300599) is 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)cc2C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is GKINCACVICMPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H60F3N15/c1-60-50-73(52-75(51-60)99(100,101)102)76-58-86(117-83-48-44-71(97-112-91(65-34-18-6-19-35-65)106-92(113-97)66-36-20-7-21-37-66)55-79(83)80-56-72(45-49-84(80)117)98-114-93(67-38-22-8-23-39-67)107-94(115-98)68-40-24-9-25-41-68)85(57-74(76)59-103)116-81-46-42-69(95-108-87(61-26-10-2-11-27-61)104-88(109-95)62-28-12-3-13-29-62)53-77(81)78-54-70(43-47-82(78)116)96-110-89(63-30-14-4-15-31-63)105-90(111-96)64-32-16-5-17-33-64/h2-58H,1H3.
What are the key properties of 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1516.67 g/mol, XLogP of 23.49, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134300599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).