15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane

C33H38 — CID 91010195

IUPAC15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
SMILESCC.CC.CC.CC1(C)c2ccc3ccccc3c2-c2c1ccc1cc3ccccc3cc21
InChIInChI=1S/C27H20.3C2H6/c1-27(2)23-13-11-17-7-5-6-10-21(17)25(23)26-22-16-19-9-4-3-8-18(19)15-20(22)12-14-24(26)27;3*1-2/h3-16H,1-2H3;3*1-2H3
InChIKeyGSKMMPJFBOCIFV-UHFFFAOYSA-N
MW434.67 g/mol
LogP10.53
Rot. Bonds

About 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane

15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane (PubChem CID 91010195) has the molecular formula C33H38 and a molecular weight of 434.67 g/mol. Its IUPAC name is 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane.

Molecular Properties

Compound Name15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
PubChem CID91010195
Molecular FormulaC33H38
Molecular Weight434.67 g/mol
Exact Mass434.30
IUPAC Name15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
SMILESCC.CC.CC.CC1(C)c2ccc3ccccc3c2-c2c1ccc1cc3ccccc3cc21
InChIInChI=1S/C27H20.3C2H6/c1-27(2)23-13-11-17-7-5-6-10-21(17)25(23)26-22-16-19-9-4-3-8-18(19)15-20(22)12-14-24(26)27;3*1-2/h3-16H,1-2H3;3*1-2H3
InChIKeyGSKMMPJFBOCIFV-UHFFFAOYSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane?
The IUPAC name of 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane (CID 91010195) is 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane.
What is the SMILES notation for 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane?
The canonical SMILES for 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane is CC.CC.CC.CC1(C)c2ccc3ccccc3c2-c2c1ccc1cc3ccccc3cc21.
What is the InChIKey of 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane?
The InChIKey is GSKMMPJFBOCIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20.3C2H6/c1-27(2)23-13-11-17-7-5-6-10-21(17)25(23)26-22-16-19-9-4-3-8-18(19)15-20(22)12-14-24(26)27;3*1-2/h3-16H,1-2H3;3*1-2H3.
What are the key properties of 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane?
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane has a molecular weight of 434.67 g/mol, XLogP of 10.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane is sourced from PubChem (CID 91010195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).