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

C47H31F6N9 — CID 146393907

IUPAC9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cn2)n1
InChIInChI=1S/C47H31F6N9/c1-24-55-25(2)58-44(57-24)28-13-15-40-36(19-28)33-9-5-7-11-38(33)61(40)42-23-54-43(22-35(42)30-17-31(46(48,49)50)21-32(18-30)47(51,52)53)62-39-12-8-6-10-34(39)37-20-29(14-16-41(37)62)45-59-26(3)56-27(4)60-45/h5-23H,1-4H3
InChIKeySQIOKZSVNQYWCU-UHFFFAOYSA-N
MW835.82 g/mol
LogP11.92
Rot. Bonds5

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

9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole (PubChem CID 146393907) has the molecular formula C47H31F6N9 and a molecular weight of 835.82 g/mol. Its IUPAC name is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

Compound Name9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
PubChem CID146393907
Molecular FormulaC47H31F6N9
Molecular Weight835.82 g/mol
Exact Mass835.26
IUPAC Name9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cn2)n1
InChIInChI=1S/C47H31F6N9/c1-24-55-25(2)58-44(57-24)28-13-15-40-36(19-28)33-9-5-7-11-38(33)61(40)42-23-54-43(22-35(42)30-17-31(46(48,49)50)21-32(18-30)47(51,52)53)62-39-12-8-6-10-34(39)37-20-29(14-16-41(37)62)45-59-26(3)56-27(4)60-45/h5-23H,1-4H3
InChIKeySQIOKZSVNQYWCU-UHFFFAOYSA-N
XLogP11.92
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.82
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole?
The IUPAC name of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole (CID 146393907) is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole.
What is the SMILES notation for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole?
The canonical SMILES for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole is Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-n3c4ccccc4c4cc(-c5nc(C)nc(C)n5)ccc43)cn2)n1.
What is the InChIKey of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole?
The InChIKey is SQIOKZSVNQYWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31F6N9/c1-24-55-25(2)58-44(57-24)28-13-15-40-36(19-28)33-9-5-7-11-38(33)61(40)42-23-54-43(22-35(42)30-17-31(46(48,49)50)21-32(18-30)47(51,52)53)62-39-12-8-6-10-34(39)37-20-29(14-16-41(37)62)45-59-26(3)56-27(4)60-45/h5-23H,1-4H3.
What are the key properties of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole?
9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole has a molecular weight of 835.82 g/mol, XLogP of 11.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-pyridinyl]-3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 146393907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).