3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene

C49H50F6 — CID 86623196

IUPAC3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene
SMILESCC12C(=C3Cc4ccccc4C3=C3C=CCCC31)C(C)(C(C1=CC=CC1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C49H50F6/c1-42(2)43(3,4)45(7)39-26-14-13-25-37(39)40-36-24-12-9-17-30(36)27-38(40)41(45)46(8,44(42,5)6)47(31-18-10-11-19-31,32-20-15-22-34(28-32)48(50,51)52)33-21-16-23-35(29-33)49(53,54)55/h9-13,15-18,20-25,28-29,39H,14,19,26-27H2,1-8H3
InChIKeyPQKCJZDNAMYEHF-UHFFFAOYSA-N
MW752.93 g/mol
LogP14.29
Rot. Bonds4

About 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene

3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene (PubChem CID 86623196) has the molecular formula C49H50F6 and a molecular weight of 752.93 g/mol. Its IUPAC name is 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene.

Molecular Properties

Compound Name3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene
PubChem CID86623196
Molecular FormulaC49H50F6
Molecular Weight752.93 g/mol
Exact Mass752.38
IUPAC Name3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene
SMILESCC12C(=C3Cc4ccccc4C3=C3C=CCCC31)C(C)(C(C1=CC=CC1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C49H50F6/c1-42(2)43(3,4)45(7)39-26-14-13-25-37(39)40-36-24-12-9-17-30(36)27-38(40)41(45)46(8,44(42,5)6)47(31-18-10-11-19-31,32-20-15-22-34(28-32)48(50,51)52)33-21-16-23-35(29-33)49(53,54)55/h9-13,15-18,20-25,28-29,39H,14,19,26-27H2,1-8H3
InChIKeyPQKCJZDNAMYEHF-UHFFFAOYSA-N
XLogP14.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.93
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene?
The IUPAC name of 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene (CID 86623196) is 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene.
What is the SMILES notation for 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene?
The canonical SMILES for 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene is CC12C(=C3Cc4ccccc4C3=C3C=CCCC31)C(C)(C(C1=CC=CC1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene?
The InChIKey is PQKCJZDNAMYEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F6/c1-42(2)43(3,4)45(7)39-26-14-13-25-37(39)40-36-24-12-9-17-30(36)27-38(40)41(45)46(8,44(42,5)6)47(31-18-10-11-19-31,32-20-15-22-34(28-32)48(50,51)52)33-21-16-23-35(29-33)49(53,54)55/h9-13,15-18,20-25,28-29,39H,14,19,26-27H2,1-8H3.
What are the key properties of 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene?
3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene has a molecular weight of 752.93 g/mol, XLogP of 14.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene is sourced from PubChem (CID 86623196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).