2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene

C60H48O6 — CID 11040205

IUPAC2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
SMILESc1ccc(COc2cc3c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4c3cc2OCc2ccccc2)cc1
InChIInChI=1S/C60H48O6/c1-7-19-43(20-8-1)37-61-55-31-49-50(32-56(55)62-38-44-21-9-2-10-22-44)52-34-58(64-40-46-25-13-4-14-26-46)60(66-42-48-29-17-6-18-30-48)36-54(52)53-35-59(65-41-47-27-15-5-16-28-47)57(33-51(49)53)63-39-45-23-11-3-12-24-45/h1-36H,37-42H2
InChIKeyPBOLXCJLXYCGPF-UHFFFAOYSA-N
MW865.04 g/mol
LogP14.62
Rot. Bonds18

About 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene

2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene (PubChem CID 11040205) has the molecular formula C60H48O6 and a molecular weight of 865.04 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
PubChem CID11040205
Molecular FormulaC60H48O6
Molecular Weight865.04 g/mol
Exact Mass864.35
IUPAC Name2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
SMILESc1ccc(COc2cc3c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4c3cc2OCc2ccccc2)cc1
InChIInChI=1S/C60H48O6/c1-7-19-43(20-8-1)37-61-55-31-49-50(32-56(55)62-38-44-21-9-2-10-22-44)52-34-58(64-40-46-25-13-4-14-26-46)60(66-42-48-29-17-6-18-30-48)36-54(52)53-35-59(65-41-47-27-15-5-16-28-47)57(33-51(49)53)63-39-45-23-11-3-12-24-45/h1-36H,37-42H2
InChIKeyPBOLXCJLXYCGPF-UHFFFAOYSA-N
XLogP14.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.04
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5,13-dimethoxy-10-methyl-4,14-bis(phenylmethoxy)tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,9,11,13-heptaen-8-one
CID 135025053
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
5,8-bis(phenylmethoxy)naphthalen-2-ol
CID 139679004
3,4-dimethyl-6,7-bis(phenylmethoxy)chromen-2-one
CID 10810185
6,19-dimethyl-5,20-bis(phenylmethoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 102507798
[3,4-bis(phenylmethoxy)phenyl]-methylsilane
CID 137330440
1,2-bis(phenylmethoxy)naphthalene
CID 67710722
5,6-bis(phenylmethoxy)-3-propyl-1H-indole
CID 134391777
4-chloro-6-methoxy-7-phenylmethoxyquinazoline
CID 10661998
7-ethoxy-4-methyl-6-phenylmethoxyquinoline
CID 146508381
7-fluoro-1-phenylmethoxynaphthalene
CID 154464455
6,7-bis(phenylmethoxy)isoquinoline
CID 14151864

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene?
The IUPAC name of 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene (CID 11040205) is 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene is c1ccc(COc2cc3c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4c3cc2OCc2ccccc2)cc1.
What is the InChIKey of 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene?
The InChIKey is PBOLXCJLXYCGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48O6/c1-7-19-43(20-8-1)37-61-55-31-49-50(32-56(55)62-38-44-21-9-2-10-22-44)52-34-58(64-40-46-25-13-4-14-26-46)60(66-42-48-29-17-6-18-30-48)36-54(52)53-35-59(65-41-47-27-15-5-16-28-47)57(33-51(49)53)63-39-45-23-11-3-12-24-45/h1-36H,37-42H2.
What are the key properties of 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene?
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene has a molecular weight of 865.04 g/mol, XLogP of 14.62, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene is sourced from PubChem (CID 11040205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).