7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene

C33H26 — CID 20825162

IUPAC7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene
SMILESCc1ccc2c3c4ccccc4c(c2c1)CCc1c2ccccc2c(c2ccccc12)CC3
InChIInChI=1S/C33H26/c1-21-14-15-31-30-17-16-28-22-8-2-4-10-24(22)29(25-11-5-3-9-23(25)28)18-19-32(33(31)20-21)27-13-7-6-12-26(27)30/h2-15,20H,16-19H2,1H3
InChIKeyXIGJMWXUSQXFDP-UHFFFAOYSA-N
MW422.57 g/mol
LogP8.49
Rot. Bonds

About 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene

7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene (PubChem CID 20825162) has the molecular formula C33H26 and a molecular weight of 422.57 g/mol. Its IUPAC name is 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene.

Molecular Properties

Compound Name7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene
PubChem CID20825162
Molecular FormulaC33H26
Molecular Weight422.57 g/mol
Exact Mass422.20
IUPAC Name7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene
SMILESCc1ccc2c3c4ccccc4c(c2c1)CCc1c2ccccc2c(c2ccccc12)CC3
InChIInChI=1S/C33H26/c1-21-14-15-31-30-17-16-28-22-8-2-4-10-24(22)29(25-11-5-3-9-23(25)28)18-19-32(33(31)20-21)27-13-7-6-12-26(27)30/h2-15,20H,16-19H2,1H3
InChIKeyXIGJMWXUSQXFDP-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene with MolForge

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Related Compounds

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2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 160536482
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CID 91276144
2-methyl-9,10-bis(4-methylphenyl)phenanthrene
CID 102170161
7-methyltriphenylen-2-ol
CID 88884826
methane;3-methylbenzo[c]cinnoline
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8-methylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene
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Frequently Asked Questions

What is the IUPAC name of 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene?
The IUPAC name of 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene (CID 20825162) is 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene.
What is the SMILES notation for 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene?
The canonical SMILES for 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene is Cc1ccc2c3c4ccccc4c(c2c1)CCc1c2ccccc2c(c2ccccc12)CC3.
What is the InChIKey of 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene?
The InChIKey is XIGJMWXUSQXFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26/c1-21-14-15-31-30-17-16-28-22-8-2-4-10-24(22)29(25-11-5-3-9-23(25)28)18-19-32(33(31)20-21)27-13-7-6-12-26(27)30/h2-15,20H,16-19H2,1H3.
What are the key properties of 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene?
7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene has a molecular weight of 422.57 g/mol, XLogP of 8.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylheptacyclo[12.6.6.64,11.05,10.015,20.021,26.027,32]dotriaconta-1(20),4,6,8,10,14,16,18,21,23,25,27,29,31-tetradecaene is sourced from PubChem (CID 20825162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).