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

C31H32 — CID 90810570

IUPAC25,25-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
SMILESCC.CC.CC1(C)c2ccc3ccccc3c2-c2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C27H20.2C2H6/c1-27(2)24-16-12-18-8-4-6-10-20(18)25(24)23-15-14-21-19-9-5-3-7-17(19)11-13-22(21)26(23)27;2*1-2/h3-16H,1-2H3;2*1-2H3
InChIKeySHYJPKTXGVJBHJ-UHFFFAOYSA-N
MW404.60 g/mol
LogP9.50
Rot. Bonds

About 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

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 (PubChem CID 90810570) has the molecular formula C31H32 and a molecular weight of 404.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name25,25-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
PubChem CID90810570
Molecular FormulaC31H32
Molecular Weight404.60 g/mol
Exact Mass404.25
IUPAC Name25,25-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
SMILESCC.CC.CC1(C)c2ccc3ccccc3c2-c2ccc3c(ccc4ccccc43)c21
InChIInChI=1S/C27H20.2C2H6/c1-27(2)24-16-12-18-8-4-6-10-20(18)25(24)23-15-14-21-19-9-5-3-7-17(19)11-13-22(21)26(23)27;2*1-2/h3-16H,1-2H3;2*1-2H3
InChIKeySHYJPKTXGVJBHJ-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_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
16,16,19,19-tetramethylnonacyclo[18.16.0.02,18.05,17.06,15.07,12.021,34.022,27.028,33]hexatriaconta-1(20),2(18),3,5(17),6(15),7,9,11,13,21(34),22,24,26,28,30,32,35-heptadecaene
CID 140777470
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 144670680
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 91470717
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
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
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-methylhexacyclo[12.11.0.02,11.05,10.016,25.017,22]pentacosa-1(14),2(11),3,5,7,9,12,16(25),17,19,21,23-dodecaen-15-ol
CID 143060369
7,7-dimethylbenzo[c]fluorene;ethane
CID 90712910
25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 59742066
7,7-dimethyl-8-[4-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 140724149
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC1(C)c2ccc3ccccc3c2-c2ccc3c(ccc4ccccc43)c21.
What is the InChIKey of 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?
The InChIKey is SHYJPKTXGVJBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20.2C2H6/c1-27(2)24-16-12-18-8-4-6-10-20(18)25(24)23-15-14-21-19-9-5-3-7-17(19)11-13-22(21)26(23)27;2*1-2/h3-16H,1-2H3;2*1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 90810570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).