19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane

C42H48 — CID 59256890

IUPAC19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane
SMILESCC1C(C)C2C1C1C2C2C1C1C2C2C1C1C2C2C1C1C2C2C3C4C5C6C7C8C9C%10C%11CCC%11C%10C9C8C7C6C5C4C3C12
InChIInChI=1S/C42H48/c1-5-6(2)10-9(5)13-14(10)18-17(13)21-22(18)26-25(21)29-30(26)34-33(29)37-38(34)42-40-36-32-28-24-20-16-12-8-4-3-7(8)11(12)15(16)19(20)23(24)27(28)31(32)35(36)39(40)41(37)42/h5-42H,3-4H2,1-2H3
InChIKeyPITHCPKDHWOEDV-UHFFFAOYSA-N
MW552.85 g/mol
LogP6.48
Rot. Bonds

About 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane

19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane (PubChem CID 59256890) has the molecular formula C42H48 and a molecular weight of 552.85 g/mol. Its IUPAC name is 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane.

Molecular Properties

Compound Name19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane
PubChem CID59256890
Molecular FormulaC42H48
Molecular Weight552.85 g/mol
Exact Mass552.38
IUPAC Name19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane
SMILESCC1C(C)C2C1C1C2C2C1C1C2C2C1C1C2C2C1C1C2C2C3C4C5C6C7C8C9C%10C%11CCC%11C%10C9C8C7C6C5C4C3C12
InChIInChI=1S/C42H48/c1-5-6(2)10-9(5)13-14(10)18-17(13)21-22(18)26-25(21)29-30(26)34-33(29)37-38(34)42-40-36-32-28-24-20-16-12-8-4-3-7(8)11(12)15(16)19(20)23(24)27(28)31(32)35(36)39(40)41(37)42/h5-42H,3-4H2,1-2H3
InChIKeyPITHCPKDHWOEDV-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.85
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane?
The IUPAC name of 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane (CID 59256890) is 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane.
What is the SMILES notation for 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane?
The canonical SMILES for 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane is CC1C(C)C2C1C1C2C2C1C1C2C2C1C1C2C2C1C1C2C2C3C4C5C6C7C8C9C%10C%11CCC%11C%10C9C8C7C6C5C4C3C12.
What is the InChIKey of 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane?
The InChIKey is PITHCPKDHWOEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48/c1-5-6(2)10-9(5)13-14(10)18-17(13)21-22(18)26-25(21)29-30(26)34-33(29)37-38(34)42-40-36-32-28-24-20-16-12-8-4-3-7(8)11(12)15(16)19(20)23(24)27(28)31(32)35(36)39(40)41(37)42/h5-42H,3-4H2,1-2H3.
What are the key properties of 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane?
19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane has a molecular weight of 552.85 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20-dimethylnonadecacyclo[36.2.0.02,37.03,36.04,35.05,34.06,33.07,32.08,31.09,30.010,29.011,28.012,27.013,26.014,25.015,24.016,23.017,22.018,21]tetracontane is sourced from PubChem (CID 59256890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).