tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene

C36H54 — CID 134982376

IUPACtetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene
SMILESc1c2cc3cc1CCCCCCCCc1cc(cc(c1)CCCCCCCC3)CCCCCCCC2
InChIInChI=1S/C36H54/c1-2-8-14-20-32-27-35-23-17-11-5-3-9-15-21-33-25-31(19-13-7-1)26-34(29-33)22-16-10-4-6-12-18-24-36(28-32)30-35/h25-30H,1-24H2
InChIKeyBWPBQWDOLLYTOB-UHFFFAOYSA-N
MW486.83 g/mol
LogP10.69
Rot. Bonds

About tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene

tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene (PubChem CID 134982376) has the molecular formula C36H54 and a molecular weight of 486.83 g/mol. Its IUPAC name is tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene.

Molecular Properties

Compound Nametetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene
PubChem CID134982376
Molecular FormulaC36H54
Molecular Weight486.83 g/mol
Exact Mass486.42
IUPAC Nametetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene
SMILESc1c2cc3cc1CCCCCCCCc1cc(cc(c1)CCCCCCCC3)CCCCCCCC2
InChIInChI=1S/C36H54/c1-2-8-14-20-32-27-35-23-17-11-5-3-9-15-21-33-25-31(19-13-7-1)26-34(29-33)22-16-10-4-6-12-18-24-36(28-32)30-35/h25-30H,1-24H2
InChIKeyBWPBQWDOLLYTOB-UHFFFAOYSA-N
XLogP10.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene?
The IUPAC name of tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene (CID 134982376) is tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene.
What is the SMILES notation for tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene?
The canonical SMILES for tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene is c1c2cc3cc1CCCCCCCCc1cc(cc(c1)CCCCCCCC3)CCCCCCCC2.
What is the InChIKey of tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene?
The InChIKey is BWPBQWDOLLYTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54/c1-2-8-14-20-32-27-35-23-17-11-5-3-9-15-21-33-25-31(19-13-7-1)26-34(29-33)22-16-10-4-6-12-18-24-36(28-32)30-35/h25-30H,1-24H2.
What are the key properties of tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene?
tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene has a molecular weight of 486.83 g/mol, XLogP of 10.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[12.12.8.13,25.112,16]hexatriaconta-1(26),2,12,14,16(36),25(35)-hexaene is sourced from PubChem (CID 134982376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).