3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole

C42H30F6N2O2 — CID 134192404

IUPAC3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole
SMILESCOc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C(F)(F)F)cc1-c1cc(C(F)(F)F)ccc1-n1c2ccc(C)cc2c2cc(OC)ccc21
InChIInChI=1S/C42H30F6N2O2/c1-23-5-11-35-29(17-23)33-21-27(51-3)9-15-39(33)49(35)37-13-7-25(41(43,44)45)19-31(37)32-20-26(42(46,47)48)8-14-38(32)50-36-12-6-24(2)18-30(36)34-22-28(52-4)10-16-40(34)50/h5-22H,1-4H3
InChIKeyMKAJTTCWKGRULC-UHFFFAOYSA-N
MW708.70 g/mol
LogP12.22
Rot. Bonds5

About 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole

3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole (PubChem CID 134192404) has the molecular formula C42H30F6N2O2 and a molecular weight of 708.70 g/mol. Its IUPAC name is 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole.

Molecular Properties

Compound Name3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole
PubChem CID134192404
Molecular FormulaC42H30F6N2O2
Molecular Weight708.70 g/mol
Exact Mass708.22
IUPAC Name3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole
SMILESCOc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C(F)(F)F)cc1-c1cc(C(F)(F)F)ccc1-n1c2ccc(C)cc2c2cc(OC)ccc21
InChIInChI=1S/C42H30F6N2O2/c1-23-5-11-35-29(17-23)33-21-27(51-3)9-15-39(33)49(35)37-13-7-25(41(43,44)45)19-31(37)32-20-26(42(46,47)48)8-14-38(32)50-36-12-6-24(2)18-30(36)34-22-28(52-4)10-16-40(34)50/h5-22H,1-4H3
InChIKeyMKAJTTCWKGRULC-UHFFFAOYSA-N
XLogP12.22
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.70
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole?
The IUPAC name of 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole (CID 134192404) is 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole.
What is the SMILES notation for 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole?
The canonical SMILES for 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole is COc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(C(F)(F)F)cc1-c1cc(C(F)(F)F)ccc1-n1c2ccc(C)cc2c2cc(OC)ccc21.
What is the InChIKey of 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole?
The InChIKey is MKAJTTCWKGRULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F6N2O2/c1-23-5-11-35-29(17-23)33-21-27(51-3)9-15-39(33)49(35)37-13-7-25(41(43,44)45)19-31(37)32-20-26(42(46,47)48)8-14-38(32)50-36-12-6-24(2)18-30(36)34-22-28(52-4)10-16-40(34)50/h5-22H,1-4H3.
What are the key properties of 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole?
3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole has a molecular weight of 708.70 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-9-[2-[2-(3-methoxy-6-methylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]-6-methylcarbazole is sourced from PubChem (CID 134192404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).