9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole

C45H37F6N3 — CID 146393882

IUPAC9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)cn3)c2c1
InChIInChI=1S/C45H37F6N3/c1-42(2,3)27-15-17-33-31-11-7-9-13-36(31)53(38(33)22-27)40-25-52-41(24-35(40)26-19-29(44(46,47)48)21-30(20-26)45(49,50)51)54-37-14-10-8-12-32(37)34-18-16-28(23-39(34)54)43(4,5)6/h7-25H,1-6H3
InChIKeyRTMPGLIVOIFSCC-UHFFFAOYSA-N
MW733.80 g/mol
LogP13.58
Rot. Bonds3

About 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole

9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole (PubChem CID 146393882) has the molecular formula C45H37F6N3 and a molecular weight of 733.80 g/mol. Its IUPAC name is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole.

Molecular Properties

Compound Name9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole
PubChem CID146393882
Molecular FormulaC45H37F6N3
Molecular Weight733.80 g/mol
Exact Mass733.29
IUPAC Name9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)cn3)c2c1
InChIInChI=1S/C45H37F6N3/c1-42(2,3)27-15-17-33-31-11-7-9-13-36(31)53(38(33)22-27)40-25-52-41(24-35(40)26-19-29(44(46,47)48)21-30(20-26)45(49,50)51)54-37-14-10-8-12-32(37)34-18-16-28(23-39(34)54)43(4,5)6/h7-25H,1-6H3
InChIKeyRTMPGLIVOIFSCC-UHFFFAOYSA-N
XLogP13.58
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.80
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole?
The IUPAC name of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole (CID 146393882) is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole.
What is the SMILES notation for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole?
The canonical SMILES for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole is CC(C)(C)c1ccc2c3ccccc3n(-c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)cn3)c2c1.
What is the InChIKey of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole?
The InChIKey is RTMPGLIVOIFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F6N3/c1-42(2,3)27-15-17-33-31-11-7-9-13-36(31)53(38(33)22-27)40-25-52-41(24-35(40)26-19-29(44(46,47)48)21-30(20-26)45(49,50)51)54-37-14-10-8-12-32(37)34-18-16-28(23-39(34)54)43(4,5)6/h7-25H,1-6H3.
What are the key properties of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole?
9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole has a molecular weight of 733.80 g/mol, XLogP of 13.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-5-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole is sourced from PubChem (CID 146393882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).