15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane

C31H32 — CID 91017254

IUPAC15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
SMILESCC.CC.CC1(C)c2ccc3cc4ccccc4cc3c2-c2ccc3ccccc3c21
InChIInChI=1S/C27H20.2C2H6/c1-27(2)24-14-12-20-15-18-8-3-4-9-19(18)16-23(20)25(24)22-13-11-17-7-5-6-10-21(17)26(22)27;2*1-2/h3-16H,1-2H3;2*1-2H3
InChIKeyNTPOWGJMJYTPRH-UHFFFAOYSA-N
MW404.60 g/mol
LogP9.50
Rot. Bonds

About 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane

15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane (PubChem CID 91017254) has the molecular formula C31H32 and a molecular weight of 404.60 g/mol. Its IUPAC name is 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane.

Molecular Properties

Compound Name15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
PubChem CID91017254
Molecular FormulaC31H32
Molecular Weight404.60 g/mol
Exact Mass404.25
IUPAC Name15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
SMILESCC.CC.CC1(C)c2ccc3cc4ccccc4cc3c2-c2ccc3ccccc3c21
InChIInChI=1S/C27H20.2C2H6/c1-27(2)24-14-12-20-15-18-8-3-4-9-19(18)16-23(20)25(24)22-13-11-17-7-5-6-10-21(17)26(22)27;2*1-2/h3-16H,1-2H3;2*1-2H3
InChIKeyNTPOWGJMJYTPRH-UHFFFAOYSA-N
XLogP9.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 59.50
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[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane with MolForge

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Related Compounds

16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane
CID 91395473
16,16,30,30-tetramethyloctacyclo[15.15.0.02,15.05,14.07,12.019,31.020,29.021,26]dotriaconta-1(32),2(15),3,5,7,9,11,13,17,19(31),20(29),21,23,25,27-pentadecaene
CID 58261394
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
11,11-dimethylbenzo[a]fluorene;11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;9,9-dimethylfluorene;8,8-dimethylindeno[1,2-a]anthracene;13,13-dimethylindeno[2,1-a]anthracene;10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;ethane
CID 159108274
25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane
CID 90957624
25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane
CID 90810570
16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
CID 59742000
16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane
CID 91396085
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;15,15-dimethylhexacyclo[12.11.0.03,12.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;ethane
CID 161285825
15,15-dimethylhexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,16(25),17,19,21,23-dodecaene;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;15,15-dimethylhexacyclo[12.11.0.02,11.05,10.016,25.019,24]pentacosa-1(14),2(11),3,5,7,9,12,16(25),17,19,21,23-dodecaene;15,15-dimethylhexacyclo[12.11.0.03,12.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25,25-dimethylhexacyclo[12.11.0.03,12.05,10.015,24.016,21]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene;ethane
CID 160969814
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-17-amine
CID 130289772
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene;15,15-dimethylhexacyclo[12.11.0.02,11.05,10.016,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,16,18,20,22,24-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene;ethane
CID 158558061

Frequently Asked Questions

What is the IUPAC name of 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane?
The IUPAC name of 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane (CID 91017254) is 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]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[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane?
The canonical SMILES for 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane is CC.CC.CC1(C)c2ccc3cc4ccccc4cc3c2-c2ccc3ccccc3c21.
What is the InChIKey of 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane?
The InChIKey is NTPOWGJMJYTPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20.2C2H6/c1-27(2)24-14-12-20-15-18-8-3-4-9-19(18)16-23(20)25(24)22-13-11-17-7-5-6-10-21(17)26(22)27;2*1-2/h3-16H,1-2H3;2*1-2H3.
What are the key properties of 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane?
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane has a molecular weight of 404.60 g/mol, XLogP of 9.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane is sourced from PubChem (CID 91017254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).