9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole

C61H42F3N11 — CID 138555515

IUPAC9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C(F)(F)F)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)n1
InChIInChI=1S/C61H42F3N11/c1-35-65-36(2)68-59(67-35)43-25-27-54-46(29-43)47-30-44(60-69-37(3)66-38(4)70-60)26-28-55(47)75(54)56-48(52-33-50(39-17-9-5-10-18-39)71-57(73-52)41-21-13-7-14-22-41)31-45(61(62,63)64)32-49(56)53-34-51(40-19-11-6-12-20-40)72-58(74-53)42-23-15-8-16-24-42/h5-34H,1-4H3
InChIKeyGOCBCAHOFNKYNW-UHFFFAOYSA-N
MW986.08 g/mol
LogP14.32
Rot. Bonds9

About 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole

9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole (PubChem CID 138555515) has the molecular formula C61H42F3N11 and a molecular weight of 986.08 g/mol. Its IUPAC name is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

Compound Name9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
PubChem CID138555515
Molecular FormulaC61H42F3N11
Molecular Weight986.08 g/mol
Exact Mass985.36
IUPAC Name9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C(F)(F)F)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)n1
InChIInChI=1S/C61H42F3N11/c1-35-65-36(2)68-59(67-35)43-25-27-54-46(29-43)47-30-44(60-69-37(3)66-38(4)70-60)26-28-55(47)75(54)56-48(52-33-50(39-17-9-5-10-18-39)71-57(73-52)41-21-13-7-14-22-41)31-45(61(62,63)64)32-49(56)53-34-51(40-19-11-6-12-20-40)72-58(74-53)42-23-15-8-16-24-42/h5-34H,1-4H3
InChIKeyGOCBCAHOFNKYNW-UHFFFAOYSA-N
XLogP14.32
TPSA133.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.08
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole?
The IUPAC name of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole (CID 138555515) is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole.
What is the SMILES notation for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole?
The canonical SMILES for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole is Cc1nc(C)nc(-c2ccc3c(c2)c2cc(-c4nc(C)nc(C)n4)ccc2n3-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C(F)(F)F)cc2-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)n1.
What is the InChIKey of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole?
The InChIKey is GOCBCAHOFNKYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42F3N11/c1-35-65-36(2)68-59(67-35)43-25-27-54-46(29-43)47-30-44(60-69-37(3)66-38(4)70-60)26-28-55(47)75(54)56-48(52-33-50(39-17-9-5-10-18-39)71-57(73-52)41-21-13-7-14-22-41)31-45(61(62,63)64)32-49(56)53-34-51(40-19-11-6-12-20-40)72-58(74-53)42-23-15-8-16-24-42/h5-34H,1-4H3.
What are the key properties of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole?
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole has a molecular weight of 986.08 g/mol, XLogP of 14.32, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 138555515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).