16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane

C33H28 — CID 90827557

IUPAC16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane
SMILESCC.CC1(C)c2cc3cc4ccccc4cc3cc2-c2cccc3c2c1cc1ccccc13
InChIInChI=1S/C31H22.C2H6/c1-31(2)28-18-23-15-20-9-4-3-8-19(20)14-22(23)16-27(28)26-13-7-12-25-24-11-6-5-10-21(24)17-29(31)30(25)26;1-2/h3-18H,1-2H3;1-2H3
InChIKeyXRNWHWZSSPTXEF-UHFFFAOYSA-N
MW424.59 g/mol
LogP9.63
Rot. Bonds

About 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane

16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane (PubChem CID 90827557) has the molecular formula C33H28 and a molecular weight of 424.59 g/mol. Its IUPAC name is 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane.

Molecular Properties

Compound Name16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane
PubChem CID90827557
Molecular FormulaC33H28
Molecular Weight424.59 g/mol
Exact Mass424.22
IUPAC Name16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane
SMILESCC.CC1(C)c2cc3cc4ccccc4cc3cc2-c2cccc3c2c1cc1ccccc13
InChIInChI=1S/C31H22.C2H6/c1-31(2)28-18-23-15-20-9-4-3-8-19(20)14-22(23)16-27(28)26-13-7-12-25-24-11-6-5-10-21(24)17-29(31)30(25)26;1-2/h3-18H,1-2H3;1-2H3
InChIKeyXRNWHWZSSPTXEF-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane with MolForge

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Related Compounds

16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.018,23.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17(29),18,20,22,24,26-tetradecaene;ethane
CID 90946644
16,16-dimethylheptacyclo[15.12.0.02,15.04,13.06,11.019,28.020,25]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene;ethane
CID 90721632
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 91112944
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;ethane
CID 91266782
12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;naphthalene
CID 158911648
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;ethane
CID 91293060
10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;ethane
CID 90782904
7-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 58569418
19,19-dimethyloctacyclo[16.15.0.03,16.04,13.06,11.020,33.021,30.022,27]tritriaconta-1(18),2,4,6,8,10,12,14,16,20(33),21(30),22,24,26,28,31-hexadecaene;ethane
CID 91372623
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
9-(3,6,9,9-tetramethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58905948
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

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane?
The IUPAC name of 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane (CID 90827557) is 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane.
What is the SMILES notation for 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane?
The canonical SMILES for 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane is CC.CC1(C)c2cc3cc4ccccc4cc3cc2-c2cccc3c2c1cc1ccccc13.
What is the InChIKey of 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane?
The InChIKey is XRNWHWZSSPTXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22.C2H6/c1-31(2)28-18-23-15-20-9-4-3-8-19(20)14-22(23)16-27(28)26-13-7-12-25-24-11-6-5-10-21(24)17-29(31)30(25)26;1-2/h3-18H,1-2H3;1-2H3.
What are the key properties of 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane?
16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane has a molecular weight of 424.59 g/mol, XLogP of 9.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethylheptacyclo[15.11.1.02,15.04,13.06,11.019,24.025,29]nonacosa-1(28),2,4,6,8,10,12,14,17,19,21,23,25(29),26-tetradecaene;ethane is sourced from PubChem (CID 90827557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).