4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene

C47H52Cl2 — CID 87921993

IUPAC4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)=c1c(c(C3=CC=CC3)c(C(C)(C)C)c(C(C)(C)C)c1=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C=2
InChIInChI=1S/C47H52Cl2/c1-44(2,3)36-26-31-25-35-39(28-15-13-14-16-28)42(46(7,8)9)43(47(10,11)12)41(40(35)34(31)27-37(36)45(4,5)6)38(29-17-21-32(48)22-18-29)30-19-23-33(49)24-20-30/h13-15,17-27H,16H2,1-12H3
InChIKeyHTHVMLIJCMGSOL-UHFFFAOYSA-N
MW687.84 g/mol
LogP12.20
Rot. Bonds3

About 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene

4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene (PubChem CID 87921993) has the molecular formula C47H52Cl2 and a molecular weight of 687.84 g/mol. Its IUPAC name is 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene.

Molecular Properties

Compound Name4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
PubChem CID87921993
Molecular FormulaC47H52Cl2
Molecular Weight687.84 g/mol
Exact Mass686.34
IUPAC Name4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene
SMILESCC(C)(C)c1cc2c(cc1C(C)(C)C)=c1c(c(C3=CC=CC3)c(C(C)(C)C)c(C(C)(C)C)c1=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C=2
InChIInChI=1S/C47H52Cl2/c1-44(2,3)36-26-31-25-35-39(28-15-13-14-16-28)42(46(7,8)9)43(47(10,11)12)41(40(35)34(31)27-37(36)45(4,5)6)38(29-17-21-32(48)22-18-29)30-19-23-33(49)24-20-30/h13-15,17-27H,16H2,1-12H3
InChIKeyHTHVMLIJCMGSOL-UHFFFAOYSA-N
XLogP12.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene?
The IUPAC name of 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene (CID 87921993) is 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene.
What is the SMILES notation for 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene?
The canonical SMILES for 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene is CC(C)(C)c1cc2c(cc1C(C)(C)C)=c1c(c(C3=CC=CC3)c(C(C)(C)C)c(C(C)(C)C)c1=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)C=2.
What is the InChIKey of 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene?
The InChIKey is HTHVMLIJCMGSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52Cl2/c1-44(2,3)36-26-31-25-35-39(28-15-13-14-16-28)42(46(7,8)9)43(47(10,11)12)41(40(35)34(31)27-37(36)45(4,5)6)38(29-17-21-32(48)22-18-29)30-19-23-33(49)24-20-30/h13-15,17-27H,16H2,1-12H3.
What are the key properties of 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene?
4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene has a molecular weight of 687.84 g/mol, XLogP of 12.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-chlorophenyl)methylidene]-2,3,6,7-tetratert-butyl-1-cyclopenta-1,3-dien-1-ylfluorene is sourced from PubChem (CID 87921993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).