3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole

C40H26F6N2O2 — CID 138750236

IUPAC3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole
SMILESCOc1ccc2c(c1)c1ccccc1n2-c1ccc(C(F)(F)F)c(-c2cc(-n3c4ccccc4c4cc(OC)ccc43)ccc2C(F)(F)F)c1
InChIInChI=1S/C40H26F6N2O2/c1-49-25-13-17-37-31(21-25)27-7-3-5-9-35(27)47(37)23-11-15-33(39(41,42)43)29(19-23)30-20-24(12-16-34(30)40(44,45)46)48-36-10-6-4-8-28(36)32-22-26(50-2)14-18-38(32)48/h3-22H,1-2H3
InChIKeyKGPKDDKNWXZCPW-UHFFFAOYSA-N
MW680.65 g/mol
LogP11.60
Rot. Bonds5

About 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole

3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole (PubChem CID 138750236) has the molecular formula C40H26F6N2O2 and a molecular weight of 680.65 g/mol. Its IUPAC name is 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

Compound Name3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole
PubChem CID138750236
Molecular FormulaC40H26F6N2O2
Molecular Weight680.65 g/mol
Exact Mass680.19
IUPAC Name3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole
SMILESCOc1ccc2c(c1)c1ccccc1n2-c1ccc(C(F)(F)F)c(-c2cc(-n3c4ccccc4c4cc(OC)ccc43)ccc2C(F)(F)F)c1
InChIInChI=1S/C40H26F6N2O2/c1-49-25-13-17-37-31(21-25)27-7-3-5-9-35(27)47(37)23-11-15-33(39(41,42)43)29(19-23)30-20-24(12-16-34(30)40(44,45)46)48-36-10-6-4-8-28(36)32-22-26(50-2)14-18-38(32)48/h3-22H,1-2H3
InChIKeyKGPKDDKNWXZCPW-UHFFFAOYSA-N
XLogP11.60
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.65
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole?
The IUPAC name of 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole (CID 138750236) is 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole.
What is the SMILES notation for 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole?
The canonical SMILES for 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole is COc1ccc2c(c1)c1ccccc1n2-c1ccc(C(F)(F)F)c(-c2cc(-n3c4ccccc4c4cc(OC)ccc43)ccc2C(F)(F)F)c1.
What is the InChIKey of 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole?
The InChIKey is KGPKDDKNWXZCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F6N2O2/c1-49-25-13-17-37-31(21-25)27-7-3-5-9-35(27)47(37)23-11-15-33(39(41,42)43)29(19-23)30-20-24(12-16-34(30)40(44,45)46)48-36-10-6-4-8-28(36)32-22-26(50-2)14-18-38(32)48/h3-22H,1-2H3.
What are the key properties of 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole?
3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole has a molecular weight of 680.65 g/mol, XLogP of 11.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-9-[3-[5-(3-methoxycarbazol-9-yl)-2-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 138750236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).