3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne

C68H36F12 — CID 102229847

IUPAC3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne
SMILESFC(F)(F)c1cccc(C(=C2C#CC(=C(c3ccccc3)c3ccccc3)C#CC(=C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)C#CC(=C(c3ccccc3)c3ccccc3)C#C2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C68H36F12/c69-65(70,71)57-29-13-25-53(41-57)63(54-26-14-30-58(42-54)66(72,73)74)51-37-33-49(61(45-17-5-1-6-18-45)46-19-7-2-8-20-46)34-38-52(40-36-50(35-39-51)62(47-21-9-3-10-22-47)48-23-11-4-12-24-48)64(55-27-15-31-59(43-55)67(75,76)77)56-28-16-32-60(44-56)68(78,79)80/h1-32,41-44H
InChIKeyBZCKCXYBESEOKU-UHFFFAOYSA-N
MW1081.01 g/mol
LogP18.10
Rot. Bonds8

About 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne

3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne (PubChem CID 102229847) has the molecular formula C68H36F12 and a molecular weight of 1081.01 g/mol. Its IUPAC name is 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne.

Molecular Properties

Compound Name3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne
PubChem CID102229847
Molecular FormulaC68H36F12
Molecular Weight1081.01 g/mol
Exact Mass1080.26
IUPAC Name3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne
SMILESFC(F)(F)c1cccc(C(=C2C#CC(=C(c3ccccc3)c3ccccc3)C#CC(=C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)C#CC(=C(c3ccccc3)c3ccccc3)C#C2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C68H36F12/c69-65(70,71)57-29-13-25-53(41-57)63(54-26-14-30-58(42-54)66(72,73)74)51-37-33-49(61(45-17-5-1-6-18-45)46-19-7-2-8-20-46)34-38-52(40-36-50(35-39-51)62(47-21-9-3-10-22-47)48-23-11-4-12-24-48)64(55-27-15-31-59(43-55)67(75,76)77)56-28-16-32-60(44-56)68(78,79)80/h1-32,41-44H
InChIKeyBZCKCXYBESEOKU-UHFFFAOYSA-N
XLogP18.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.01
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-2-hydroxyimino-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 87919626
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608
5-phenyl-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91238764
S-(7-oxocyclohepta-1,3,5-trien-1-yl) 3-(trifluoromethyl)benzenecarbothioate
CID 142475492
N-[(2R)-2-hydroxy-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 95368012
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
N-benzhydryl-3-(trifluoromethyl)benzamide
CID 3549490
1-[(3-tert-butyl-2-methylcyclopenta-2,4-dien-1-ylidene)-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzene
CID 141095756

Frequently Asked Questions

What is the IUPAC name of 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne?
The IUPAC name of 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne (CID 102229847) is 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne.
What is the SMILES notation for 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne?
The canonical SMILES for 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne is FC(F)(F)c1cccc(C(=C2C#CC(=C(c3ccccc3)c3ccccc3)C#CC(=C(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)C#CC(=C(c3ccccc3)c3ccccc3)C#C2)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne?
The InChIKey is BZCKCXYBESEOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H36F12/c69-65(70,71)57-29-13-25-53(41-57)63(54-26-14-30-58(42-54)66(72,73)74)51-37-33-49(61(45-17-5-1-6-18-45)46-19-7-2-8-20-46)34-38-52(40-36-50(35-39-51)62(47-21-9-3-10-22-47)48-23-11-4-12-24-48)64(55-27-15-31-59(43-55)67(75,76)77)56-28-16-32-60(44-56)68(78,79)80/h1-32,41-44H.
What are the key properties of 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne?
3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne has a molecular weight of 1081.01 g/mol, XLogP of 18.10, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibenzhydrylidene-6,12-bis[bis[3-(trifluoromethyl)phenyl]methylidene]cyclododeca-1,4,7,10-tetrayne is sourced from PubChem (CID 102229847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).