4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene

C39H30F6O2 — CID 88557700

IUPAC4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene
SMILESCc1cccc2c1-c1cc3c(cc1C2(CCOC(F)(F)F)CCOC(F)(F)F)-c1ccccc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H30F6O2/c1-25-11-10-18-32-35(25)30-24-34-29(23-33(30)36(32,19-21-46-38(40,41)42)20-22-47-39(43,44)45)28-16-8-9-17-31(28)37(34,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-18,23-24H,19-22H2,1H3
InChIKeyISWPIVRKVXHFKV-UHFFFAOYSA-N
MW644.66 g/mol
LogP10.48
Rot. Bonds8

About 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene

4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene (PubChem CID 88557700) has the molecular formula C39H30F6O2 and a molecular weight of 644.66 g/mol. Its IUPAC name is 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene.

Molecular Properties

Compound Name4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene
PubChem CID88557700
Molecular FormulaC39H30F6O2
Molecular Weight644.66 g/mol
Exact Mass644.21
IUPAC Name4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene
SMILESCc1cccc2c1-c1cc3c(cc1C2(CCOC(F)(F)F)CCOC(F)(F)F)-c1ccccc1C3(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H30F6O2/c1-25-11-10-18-32-35(25)30-24-34-29(23-33(30)36(32,19-21-46-38(40,41)42)20-22-47-39(43,44)45)28-16-8-9-17-31(28)37(34,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-18,23-24H,19-22H2,1H3
InChIKeyISWPIVRKVXHFKV-UHFFFAOYSA-N
XLogP10.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene?
The IUPAC name of 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene (CID 88557700) is 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene.
What is the SMILES notation for 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene?
The canonical SMILES for 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene is Cc1cccc2c1-c1cc3c(cc1C2(CCOC(F)(F)F)CCOC(F)(F)F)-c1ccccc1C3(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene?
The InChIKey is ISWPIVRKVXHFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30F6O2/c1-25-11-10-18-32-35(25)30-24-34-29(23-33(30)36(32,19-21-46-38(40,41)42)20-22-47-39(43,44)45)28-16-8-9-17-31(28)37(34,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-18,23-24H,19-22H2,1H3.
What are the key properties of 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene?
4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene has a molecular weight of 644.66 g/mol, XLogP of 10.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6,6-diphenyl-12,12-bis[2-(trifluoromethoxy)ethyl]indeno[1,2-b]fluorene is sourced from PubChem (CID 88557700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).