3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol

C42H34O4 — CID 164670373

IUPAC3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol
SMILESCOc1ccc(-c2cccc3c2C2(O)c4c(-c5ccc(OC)cc5)cccc4C3(C)c3cccc(-c4ccc(OC)cc4)c32)cc1
InChIInChI=1S/C42H34O4/c1-41-35-11-5-8-32(26-14-20-29(44-2)21-15-26)38(35)42(43,39-33(9-6-12-36(39)41)27-16-22-30(45-3)23-17-27)40-34(10-7-13-37(40)41)28-18-24-31(46-4)25-19-28/h5-25,43H,1-4H3
InChIKeyDSVSOPFVCPLGGX-UHFFFAOYSA-N
MW602.73 g/mol
LogP8.98
Rot. Bonds6

About 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol

3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol (PubChem CID 164670373) has the molecular formula C42H34O4 and a molecular weight of 602.73 g/mol. Its IUPAC name is 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol.

Molecular Properties

Compound Name3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol
PubChem CID164670373
Molecular FormulaC42H34O4
Molecular Weight602.73 g/mol
Exact Mass602.25
IUPAC Name3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol
SMILESCOc1ccc(-c2cccc3c2C2(O)c4c(-c5ccc(OC)cc5)cccc4C3(C)c3cccc(-c4ccc(OC)cc4)c32)cc1
InChIInChI=1S/C42H34O4/c1-41-35-11-5-8-32(26-14-20-29(44-2)21-15-26)38(35)42(43,39-33(9-6-12-36(39)41)27-16-22-30(45-3)23-17-27)40-34(10-7-13-37(40)41)28-18-24-31(46-4)25-19-28/h5-25,43H,1-4H3
InChIKeyDSVSOPFVCPLGGX-UHFFFAOYSA-N
XLogP8.98
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol?
The IUPAC name of 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol (CID 164670373) is 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol.
What is the SMILES notation for 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol?
The canonical SMILES for 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol is COc1ccc(-c2cccc3c2C2(O)c4c(-c5ccc(OC)cc5)cccc4C3(C)c3cccc(-c4ccc(OC)cc4)c32)cc1.
What is the InChIKey of 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol?
The InChIKey is DSVSOPFVCPLGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34O4/c1-41-35-11-5-8-32(26-14-20-29(44-2)21-15-26)38(35)42(43,39-33(9-6-12-36(39)41)27-16-22-30(45-3)23-17-27)40-34(10-7-13-37(40)41)28-18-24-31(46-4)25-19-28/h5-25,43H,1-4H3.
What are the key properties of 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol?
3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol has a molecular weight of 602.73 g/mol, XLogP of 8.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13,16-tris(4-methoxyphenyl)-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-1-ol is sourced from PubChem (CID 164670373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).