tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene

C39H60 — CID 134982379

IUPACtetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene
SMILESc1cc2c3cc1CCCCCCCCCc1cc(cc(c1)CCCCCCCCC3)CCCCCCCCC2
InChIInChI=1S/C39H60/c1-4-10-16-22-34-28-29-38-26-20-14-8-2-6-12-18-24-36-30-35(23-17-11-5-1)31-37(32-36)25-19-13-7-3-9-15-21-27-39(38)33-34/h28-33H,1-27H2
InChIKeyLFBWLTYKNDNYNR-UHFFFAOYSA-N
MW528.91 g/mol
LogP11.86
Rot. Bonds

About tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene

tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene (PubChem CID 134982379) has the molecular formula C39H60 and a molecular weight of 528.91 g/mol. Its IUPAC name is tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene.

Molecular Properties

Compound Nametetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene
PubChem CID134982379
Molecular FormulaC39H60
Molecular Weight528.91 g/mol
Exact Mass528.47
IUPAC Nametetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene
SMILESc1cc2c3cc1CCCCCCCCCc1cc(cc(c1)CCCCCCCCC3)CCCCCCCCC2
InChIInChI=1S/C39H60/c1-4-10-16-22-34-28-29-38-26-20-14-8-2-6-12-18-24-36-30-35(23-17-11-5-1)31-37(32-36)25-19-13-7-3-9-15-21-27-39(38)33-34/h28-33H,1-27H2
InChIKeyLFBWLTYKNDNYNR-UHFFFAOYSA-N
XLogP11.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene?
The IUPAC name of tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene (CID 134982379) is tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene.
What is the SMILES notation for tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene?
The canonical SMILES for tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene is c1cc2c3cc1CCCCCCCCCc1cc(cc(c1)CCCCCCCCC3)CCCCCCCCC2.
What is the InChIKey of tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene?
The InChIKey is LFBWLTYKNDNYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60/c1-4-10-16-22-34-28-29-38-26-20-14-8-2-6-12-18-24-36-30-35(23-17-11-5-1)31-37(32-36)25-19-13-7-3-9-15-21-27-39(38)33-34/h28-33H,1-27H2.
What are the key properties of tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene?
tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene has a molecular weight of 528.91 g/mol, XLogP of 11.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[14.13.9.13,28.013,18]nonatriaconta-1,3(39),13(18),14,16,28-hexaene is sourced from PubChem (CID 134982379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).