8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene

C27H20 — CID 123897654

IUPAC8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
SMILESCC1(C)c2ccccc2-c2c3ccccc3cc3cc4ccccc4c1c23
InChIInChI=1S/C27H20/c1-27(2)23-14-8-7-13-22(23)25-20-11-5-3-9-17(20)15-19-16-18-10-4-6-12-21(18)26(27)24(19)25/h3-16H,1-2H3
InChIKeyQUBJFVQORDNXGQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP7.45
Rot. Bonds

About 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene

8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene (PubChem CID 123897654) has the molecular formula C27H20 and a molecular weight of 344.46 g/mol. Its IUPAC name is 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
PubChem CID123897654
Molecular FormulaC27H20
Molecular Weight344.46 g/mol
Exact Mass344.16
IUPAC Name8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene
SMILESCC1(C)c2ccccc2-c2c3ccccc3cc3cc4ccccc4c1c23
InChIInChI=1S/C27H20/c1-27(2)23-14-8-7-13-22(23)25-20-11-5-3-9-17(20)15-19-16-18-10-4-6-12-21(18)26(27)24(19)25/h3-16H,1-2H3
InChIKeyQUBJFVQORDNXGQ-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene?
The IUPAC name of 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene (CID 123897654) is 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene.
What is the SMILES notation for 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene?
The canonical SMILES for 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene is CC1(C)c2ccccc2-c2c3ccccc3cc3cc4ccccc4c1c23.
What is the InChIKey of 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene?
The InChIKey is QUBJFVQORDNXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20/c1-27(2)23-14-8-7-13-22(23)25-20-11-5-3-9-17(20)15-19-16-18-10-4-6-12-21(18)26(27)24(19)25/h3-16H,1-2H3.
What are the key properties of 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene?
8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene has a molecular weight of 344.46 g/mol, XLogP of 7.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethylhexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-1(25),2,4,6,9,11,13,15,17,19,21,23-dodecaene is sourced from PubChem (CID 123897654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).