(12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene

C32H32O8 — CID 159129478

IUPAC(12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene
SMILESCOc1cc2c(cc1OC)=c1cc(OC)c(OC)c/c1=c1\cc(OC)c(OC)c\c1=c1/cc(OC)c(OC)cc1=2
InChIInChI=1S/C32H32O8/c1-33-25-9-17-18(10-26(25)34-2)20-12-28(36-4)30(38-6)14-22(20)24-16-32(40-8)31(39-7)15-23(24)21-13-29(37-5)27(35-3)11-19(17)21/h9-16H,1-8H3/b19-17-,20-18-,23-21?,24-22?
InChIKeyKGRSZSJUQQWFAQ-CTIDMRTCSA-N
MW544.60 g/mol
LogP5.22
Rot. Bonds8

About (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene

(12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene (PubChem CID 159129478) has the molecular formula C32H32O8 and a molecular weight of 544.60 g/mol. Its IUPAC name is (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene.

Molecular Properties

Compound Name(12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene
PubChem CID159129478
Molecular FormulaC32H32O8
Molecular Weight544.60 g/mol
Exact Mass544.21
IUPAC Name(12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene
SMILESCOc1cc2c(cc1OC)=c1cc(OC)c(OC)c/c1=c1\cc(OC)c(OC)c\c1=c1/cc(OC)c(OC)cc1=2
InChIInChI=1S/C32H32O8/c1-33-25-9-17-18(10-26(25)34-2)20-12-28(36-4)30(38-6)14-22(20)24-16-32(40-8)31(39-7)15-23(24)21-13-29(37-5)27(35-3)11-19(17)21/h9-16H,1-8H3/b19-17-,20-18-,23-21?,24-22?
InChIKeyKGRSZSJUQQWFAQ-CTIDMRTCSA-N
XLogP5.22
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene?
The IUPAC name of (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene (CID 159129478) is (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene.
What is the SMILES notation for (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene?
The canonical SMILES for (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene is COc1cc2c(cc1OC)=c1cc(OC)c(OC)c/c1=c1\cc(OC)c(OC)c\c1=c1/cc(OC)c(OC)cc1=2.
What is the InChIKey of (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene?
The InChIKey is KGRSZSJUQQWFAQ-CTIDMRTCSA-N. The full InChI is InChI=1S/C32H32O8/c1-33-25-9-17-18(10-26(25)34-2)20-12-28(36-4)30(38-6)14-22(20)24-16-32(40-8)31(39-7)15-23(24)21-13-29(37-5)27(35-3)11-19(17)21/h9-16H,1-8H3/b19-17-,20-18-,23-21?,24-22?.
What are the key properties of (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene?
(12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene has a molecular weight of 544.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12aZ,16aZ)-2,3,6,7,10,11,14,15-octamethoxytetraphenylene is sourced from PubChem (CID 159129478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).