7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene

C31H36 — CID 171619883

IUPAC7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene
SMILESCc1ccc(C2=CC=CC(C)(C3CC=CC(C4=CCC(C)(C)CC=C4)=CC3)C=C2)cc1
InChIInChI=1S/C31H36/c1-24-12-14-28(15-13-24)27-10-7-21-31(4,23-19-27)29-11-5-8-25(16-17-29)26-9-6-20-30(2,3)22-18-26/h5-10,12-16,18-19,21,23,29H,11,17,20,22H2,1-4H3
InChIKeyRCAJEWIEWKEILU-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.71
Rot. Bonds3

About 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene

7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene (PubChem CID 171619883) has the molecular formula C31H36 and a molecular weight of 408.63 g/mol. Its IUPAC name is 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene
PubChem CID171619883
Molecular FormulaC31H36
Molecular Weight408.63 g/mol
Exact Mass408.28
IUPAC Name7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene
SMILESCc1ccc(C2=CC=CC(C)(C3CC=CC(C4=CCC(C)(C)CC=C4)=CC3)C=C2)cc1
InChIInChI=1S/C31H36/c1-24-12-14-28(15-13-24)27-10-7-21-31(4,23-19-27)29-11-5-8-25(16-17-29)26-9-6-20-30(2,3)22-18-26/h5-10,12-16,18-19,21,23,29H,11,17,20,22H2,1-4H3
InChIKeyRCAJEWIEWKEILU-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene with MolForge

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Related Compounds

7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene
CID 171619886
6-(4,4-dimethylcyclohepta-1,6-dien-1-yl)-2,2-dimethylazepine
CID 144703418
2-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)anilino]ethanol
CID 142935563
1-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 123336258
7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 142063808
trimethyl-[4-[4-[(1E,3Z,7E)-5-methylcycloocta-1,3,7-trien-1-yl]phenyl]phenyl]silane
CID 174151690
3-cyclohexa-1,5-dien-1-yl-7,7-dimethylcyclohepta-1,3,5-triene
CID 145419102
(1E,3E,5Z)-7-methyl-3-[4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]cycloocta-1,3,5-triene
CID 170397759
7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene
CID 143426144
3-(4-tert-butyl-4-methylcyclohexa-1,5-dien-1-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenyl-1,2,4-triazole
CID 155300363
2-[1-methyl-4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazole
CID 90816110
1-methyl-4-phenylcyclohepta-2,4,6-trien-1-ol
CID 145162638

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene?
The IUPAC name of 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene (CID 171619883) is 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene is Cc1ccc(C2=CC=CC(C)(C3CC=CC(C4=CCC(C)(C)CC=C4)=CC3)C=C2)cc1.
What is the InChIKey of 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene?
The InChIKey is RCAJEWIEWKEILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36/c1-24-12-14-28(15-13-24)27-10-7-21-31(4,23-19-27)29-11-5-8-25(16-17-29)26-9-6-20-30(2,3)22-18-26/h5-10,12-16,18-19,21,23,29H,11,17,20,22H2,1-4H3.
What are the key properties of 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene?
7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene has a molecular weight of 408.63 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4,4-dimethylcyclohepta-1,6-dien-1-yl)cyclohepta-3,5-dien-1-yl]-7-methyl-3-(4-methylphenyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 171619883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).