25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C27H20 — CID 59742057

IUPAC25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC1(C)c2cc3c(ccc4ccccc43)cc2-c2c1ccc1ccccc21
InChIInChI=1S/C27H20/c1-27(2)24-14-13-18-8-4-6-10-21(18)26(24)23-15-19-12-11-17-7-3-5-9-20(17)22(19)16-25(23)27/h3-16H,1-2H3
InChIKeyKXGAWOBYKVTLSU-UHFFFAOYSA-N
MW344.46 g/mol
LogP7.45
Rot. Bonds

About 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 59742057) has the molecular formula C27H20 and a molecular weight of 344.46 g/mol. Its IUPAC name is 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID59742057
Molecular FormulaC27H20
Molecular Weight344.46 g/mol
Exact Mass344.16
IUPAC Name25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC1(C)c2cc3c(ccc4ccccc43)cc2-c2c1ccc1ccccc21
InChIInChI=1S/C27H20/c1-27(2)24-14-13-18-8-4-6-10-21(18)26(24)23-15-19-12-11-17-7-3-5-9-20(17)22(19)16-25(23)27/h3-16H,1-2H3
InChIKeyKXGAWOBYKVTLSU-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_3', 'substructure': 'N/A'}

Analyze 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Related Compounds

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CID 146356929
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Frequently Asked Questions

What is the IUPAC name of 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 59742057) is 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is CC1(C)c2cc3c(ccc4ccccc43)cc2-c2c1ccc1ccccc21.
What is the InChIKey of 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is KXGAWOBYKVTLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20/c1-27(2)24-14-13-18-8-4-6-10-21(18)26(24)23-15-19-12-11-17-7-3-5-9-20(17)22(19)16-25(23)27/h3-16H,1-2H3.
What are the key properties of 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-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 25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 59742057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).