6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene

C56H48O8 — CID 156694270

IUPAC6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene
SMILESCOc1ccc(C(c2ccc(OC)c(OC)c2)=c2c3cc4ccccc4cc3c(=C(c3ccc(OC)c(OC)c3)c3ccc(OC)c(OC)c3)c3cc4ccccc4cc23)cc1OC
InChIInChI=1S/C56H48O8/c1-57-45-21-17-37(29-49(45)61-5)53(38-18-22-46(58-2)50(30-38)62-6)55-41-25-33-13-9-11-15-35(33)27-43(41)56(44-28-36-16-12-10-14-34(36)26-42(44)55)54(39-19-23-47(59-3)51(31-39)63-7)40-20-24-48(60-4)52(32-40)64-8/h9-32H,1-8H3
InChIKeyGTOZAPXYIGITFQ-UHFFFAOYSA-N
MW848.99 g/mol
LogP10.86
Rot. Bonds12

About 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene

6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene (PubChem CID 156694270) has the molecular formula C56H48O8 and a molecular weight of 848.99 g/mol. Its IUPAC name is 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene.

Molecular Properties

Compound Name6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene
PubChem CID156694270
Molecular FormulaC56H48O8
Molecular Weight848.99 g/mol
Exact Mass848.33
IUPAC Name6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene
SMILESCOc1ccc(C(c2ccc(OC)c(OC)c2)=c2c3cc4ccccc4cc3c(=C(c3ccc(OC)c(OC)c3)c3ccc(OC)c(OC)c3)c3cc4ccccc4cc23)cc1OC
InChIInChI=1S/C56H48O8/c1-57-45-21-17-37(29-49(45)61-5)53(38-18-22-46(58-2)50(30-38)62-6)55-41-25-33-13-9-11-15-35(33)27-43(41)56(44-28-36-16-12-10-14-34(36)26-42(44)55)54(39-19-23-47(59-3)51(31-39)63-7)40-20-24-48(60-4)52(32-40)64-8/h9-32H,1-8H3
InChIKeyGTOZAPXYIGITFQ-UHFFFAOYSA-N
XLogP10.86
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethoxyphenyl)-phenylmethylidene]azetidine
CID 150029849
2-(3,4-dimethoxyphenyl)naphthalene
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CID 59021042
3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 54525996
3,4-dimethoxybenzoic acid;methanol
CID 144580050
11-[bis(4-methoxyphenyl)methylidene]benzo[b]fluorene
CID 53474059
(2-methoxyanthracen-1-yl)methanol
CID 102344428
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
1-[2-(3,4-dimethoxybenzoyl)phenyl]ethanone
CID 102341182
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene?
The IUPAC name of 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene (CID 156694270) is 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene.
What is the SMILES notation for 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene?
The canonical SMILES for 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene is COc1ccc(C(c2ccc(OC)c(OC)c2)=c2c3cc4ccccc4cc3c(=C(c3ccc(OC)c(OC)c3)c3ccc(OC)c(OC)c3)c3cc4ccccc4cc23)cc1OC.
What is the InChIKey of 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene?
The InChIKey is GTOZAPXYIGITFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48O8/c1-57-45-21-17-37(29-49(45)61-5)53(38-18-22-46(58-2)50(30-38)62-6)55-41-25-33-13-9-11-15-35(33)27-43(41)56(44-28-36-16-12-10-14-34(36)26-42(44)55)54(39-19-23-47(59-3)51(31-39)63-7)40-20-24-48(60-4)52(32-40)64-8/h9-32H,1-8H3.
What are the key properties of 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene?
6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene has a molecular weight of 848.99 g/mol, XLogP of 10.86, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[bis(3,4-dimethoxyphenyl)methylidene]pentacene is sourced from PubChem (CID 156694270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).