3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene

C40H50 — CID 123364696

IUPAC3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene
SMILESCC12CC34CC5C1CCCC2C3CC1C2CC36C5(CC143)C1C3CCCC4CC5C7=CCCC(C=C7)C3C5(C)C16C42
InChIInChI=1S/C40H50/c1-34-18-36-17-30-26(34)11-5-10-25(34)29(36)15-28-24-16-39-37(30,19-38(28,36)39)33-23-9-4-8-22-14-27-20-6-3-7-21(13-12-20)31(23)35(27,2)40(33,39)32(22)24/h6,12-13,21-33H,3-5,7-11,14-19H2,1-2H3
InChIKeyLVRLJUIJUVPISY-UHFFFAOYSA-N
MW530.84 g/mol
LogP9.08
Rot. Bonds

About 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene

3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene (PubChem CID 123364696) has the molecular formula C40H50 and a molecular weight of 530.84 g/mol. Its IUPAC name is 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene.

Molecular Properties

Compound Name3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene
PubChem CID123364696
Molecular FormulaC40H50
Molecular Weight530.84 g/mol
Exact Mass530.39
IUPAC Name3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene
SMILESCC12CC34CC5C1CCCC2C3CC1C2CC36C5(CC143)C1C3CCCC4CC5C7=CCCC(C=C7)C3C5(C)C16C42
InChIInChI=1S/C40H50/c1-34-18-36-17-30-26(34)11-5-10-25(34)29(36)15-28-24-16-39-37(30,19-38(28,36)39)33-23-9-4-8-22-14-27-20-6-3-7-21(13-12-20)31(23)35(27,2)40(33,39)32(22)24/h6,12-13,21-33H,3-5,7-11,14-19H2,1-2H3
InChIKeyLVRLJUIJUVPISY-UHFFFAOYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene?
The IUPAC name of 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene (CID 123364696) is 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene.
What is the SMILES notation for 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene?
The canonical SMILES for 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene is CC12CC34CC5C1CCCC2C3CC1C2CC36C5(CC143)C1C3CCCC4CC5C7=CCCC(C=C7)C3C5(C)C16C42.
What is the InChIKey of 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene?
The InChIKey is LVRLJUIJUVPISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50/c1-34-18-36-17-30-26(34)11-5-10-25(34)29(36)15-28-24-16-39-37(30,19-38(28,36)39)33-23-9-4-8-22-14-27-20-6-3-7-21(13-12-20)31(23)35(27,2)40(33,39)32(22)24/h6,12-13,21-33H,3-5,7-11,14-19H2,1-2H3.
What are the key properties of 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene?
3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene has a molecular weight of 530.84 g/mol, XLogP of 9.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,18-dimethyltetradecacyclo[30.3.2.19,23.02,25.03,31.04,8.04,24.05,29.06,10.08,23.09,20.012,20.013,18.017,22]octatriaconta-32,36-diene is sourced from PubChem (CID 123364696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).