3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol

C44H30O2 — CID 102487454

IUPAC3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol
SMILESOC12c3ccccc3C(O)(c3ccccc31)c1c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C44H30O2/c45-43-33-25-13-15-27-35(33)44(46,36-28-16-14-26-34(36)43)42-40(32-23-11-4-12-24-32)38(30-19-7-2-8-20-30)37(29-17-5-1-6-18-29)39(41(42)43)31-21-9-3-10-22-31/h1-28,45-46H
InChIKeyPSOPBYVCNHTMQF-UHFFFAOYSA-N
MW590.72 g/mol
LogP9.55
Rot. Bonds4

About 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol

3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol (PubChem CID 102487454) has the molecular formula C44H30O2 and a molecular weight of 590.72 g/mol. Its IUPAC name is 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol.

Molecular Properties

Compound Name3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol
PubChem CID102487454
Molecular FormulaC44H30O2
Molecular Weight590.72 g/mol
Exact Mass590.22
IUPAC Name3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol
SMILESOC12c3ccccc3C(O)(c3ccccc31)c1c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C44H30O2/c45-43-33-25-13-15-27-35(33)44(46,36-28-16-14-26-34(36)43)42-40(32-23-11-4-12-24-32)38(30-19-7-2-8-20-30)37(29-17-5-1-6-18-29)39(41(42)43)31-21-9-3-10-22-31/h1-28,45-46H
InChIKeyPSOPBYVCNHTMQF-UHFFFAOYSA-N
XLogP9.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol?
The IUPAC name of 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol (CID 102487454) is 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol.
What is the SMILES notation for 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol?
The canonical SMILES for 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol is OC12c3ccccc3C(O)(c3ccccc31)c1c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol?
The InChIKey is PSOPBYVCNHTMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O2/c45-43-33-25-13-15-27-35(33)44(46,36-28-16-14-26-34(36)43)42-40(32-23-11-4-12-24-32)38(30-19-7-2-8-20-30)37(29-17-5-1-6-18-29)39(41(42)43)31-21-9-3-10-22-31/h1-28,45-46H.
What are the key properties of 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol?
3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol has a molecular weight of 590.72 g/mol, XLogP of 9.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetraphenylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1,8-diol is sourced from PubChem (CID 102487454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).