2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

C29H18 — CID 58734352

IUPAC2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESCc1ccc(-c2ccc3c4cccc5ccc6ccc7ccc2c3c7c6c54)cc1
InChIInChI=1S/C29H18/c1-17-5-7-18(8-6-17)22-15-16-25-23-4-2-3-19-9-10-20-11-12-21-13-14-24(22)29(25)28(21)27(20)26(19)23/h2-16H,1H3
InChIKeyCGPAVSFFRHAMEJ-UHFFFAOYSA-N
MW366.46 g/mol
LogP8.30
Rot. Bonds1

About 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (PubChem CID 58734352) has the molecular formula C29H18 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
PubChem CID58734352
Molecular FormulaC29H18
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC Name2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESCc1ccc(-c2ccc3c4cccc5ccc6ccc7ccc2c3c7c6c54)cc1
InChIInChI=1S/C29H18/c1-17-5-7-18(8-6-17)22-15-16-25-23-4-2-3-19-9-10-20-11-12-21-13-14-24(22)29(25)28(21)27(20)26(19)23/h2-16H,1H3
InChIKeyCGPAVSFFRHAMEJ-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene 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 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The IUPAC name of 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (CID 58734352) is 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.
What is the SMILES notation for 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The canonical SMILES for 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is Cc1ccc(-c2ccc3c4cccc5ccc6ccc7ccc2c3c7c6c54)cc1.
What is the InChIKey of 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The InChIKey is CGPAVSFFRHAMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18/c1-17-5-7-18(8-6-17)22-15-16-25-23-4-2-3-19-9-10-20-11-12-21-13-14-24(22)29(25)28(21)27(20)26(19)23/h2-16H,1H3.
What are the key properties of 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene has a molecular weight of 366.46 g/mol, XLogP of 8.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 58734352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).