9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene

C29H28 — CID 144703404

IUPAC9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene
SMILESCC1(C)C=CC=C(c2ccc(C3=CC=C4C=CC5(C)C=CC(=C3)C45C)cc2)C=C1
InChIInChI=1S/C29H28/c1-27(2)16-5-6-21(13-17-27)22-7-9-23(10-8-22)24-11-12-25-14-18-28(3)19-15-26(20-24)29(25,28)4/h5-20H,1-4H3
InChIKeyJWZOVPPIHQDSJP-UHFFFAOYSA-N
MW376.54 g/mol
LogP7.62
Rot. Bonds2

About 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene

9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene (PubChem CID 144703404) has the molecular formula C29H28 and a molecular weight of 376.54 g/mol. Its IUPAC name is 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene.

Molecular Properties

Compound Name9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene
PubChem CID144703404
Molecular FormulaC29H28
Molecular Weight376.54 g/mol
Exact Mass376.22
IUPAC Name9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene
SMILESCC1(C)C=CC=C(c2ccc(C3=CC=C4C=CC5(C)C=CC(=C3)C45C)cc2)C=C1
InChIInChI=1S/C29H28/c1-27(2)16-5-6-21(13-17-27)22-7-9-23(10-8-22)24-11-12-25-14-18-28(3)19-15-26(20-24)29(25,28)4/h5-20H,1-4H3
InChIKeyJWZOVPPIHQDSJP-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene with MolForge

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Related Compounds

1,4-bis(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)naphthalene
CID 144703387
1-methyl-4-phenylcyclohepta-2,4,6-trien-1-ol
CID 145162638
3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1λ3-iodacyclohexa-1,3,5-triene
CID 163543681
3-cyclohexa-1,5-dien-1-yl-7,7-dimethylcyclohepta-1,3,5-triene
CID 145419102
2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4,6-diphenylpyridine
CID 138481846
7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene
CID 143426144
7-(ethoxymethyl)-7-methyl-3-phenylcyclohepta-1,3,5-triene
CID 148559000
3-[4-[5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]-2-methylpropanamide
CID 144758535
4-(3,5-diphenylphenyl)-1-methylcyclohepta-2,4,6-trien-1-amine
CID 146580162
9-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-9-(4-methylphenyl)fluorene
CID 123478090
12,15-dimethyl-5-phenyl-4-oxa-6-azatetracyclo[7.5.1.03,7.012,15]pentadeca-1,3(7),5,8,10,13-hexaene
CID 167084450
7,7-dimethyl-3-methylsulfanylcyclohepta-1,3,5-triene
CID 178082899

Frequently Asked Questions

What is the IUPAC name of 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene?
The IUPAC name of 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene (CID 144703404) is 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene.
What is the SMILES notation for 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene?
The canonical SMILES for 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene is CC1(C)C=CC=C(c2ccc(C3=CC=C4C=CC5(C)C=CC(=C3)C45C)cc2)C=C1.
What is the InChIKey of 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene?
The InChIKey is JWZOVPPIHQDSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28/c1-27(2)16-5-6-21(13-17-27)22-7-9-23(10-8-22)24-11-12-25-14-18-28(3)19-15-26(20-24)29(25,28)4/h5-20H,1-4H3.
What are the key properties of 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene?
9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene has a molecular weight of 376.54 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)phenyl]-4,12-dimethyltricyclo[5.4.1.04,12]dodeca-1(11),2,5,7,9-pentaene is sourced from PubChem (CID 144703404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).