6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde

C57H46O10P2 — CID 20606174

IUPAC6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde
SMILESCOc1cc(C)c2op(-c3c(-c4ccccc4)ccc4c3-c3c(ccc(-c5ccccc5)c3-p3oc5c(C)cc(OC)cc5c5cc(OC)cc(C)c5o3)OCO4)oc3c(C)cc(C=O)cc3c2c1
InChIInChI=1S/C57H46O10P2/c1-32-22-36(30-58)26-44-45-27-39(59-5)23-33(2)53(45)65-68(64-52(32)44)56-42(37-14-10-8-11-15-37)18-20-48-50(56)51-49(63-31-62-48)21-19-43(38-16-12-9-13-17-38)57(51)69-66-54-34(3)24-40(60-6)28-46(54)47-29-41(61-7)25-35(4)55(47)67-69/h8-30H,31H2,1-7H3
InChIKeyNHGGOUIAJPQGJV-UHFFFAOYSA-N
MW952.93 g/mol
LogP16.67
Rot. Bonds8

About 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde

6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde (PubChem CID 20606174) has the molecular formula C57H46O10P2 and a molecular weight of 952.93 g/mol. Its IUPAC name is 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde.

Molecular Properties

Compound Name6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde
PubChem CID20606174
Molecular FormulaC57H46O10P2
Molecular Weight952.93 g/mol
Exact Mass952.26
IUPAC Name6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde
SMILESCOc1cc(C)c2op(-c3c(-c4ccccc4)ccc4c3-c3c(ccc(-c5ccccc5)c3-p3oc5c(C)cc(OC)cc5c5cc(OC)cc(C)c5o3)OCO4)oc3c(C)cc(C=O)cc3c2c1
InChIInChI=1S/C57H46O10P2/c1-32-22-36(30-58)26-44-45-27-39(59-5)23-33(2)53(45)65-68(64-52(32)44)56-42(37-14-10-8-11-15-37)18-20-48-50(56)51-49(63-31-62-48)21-19-43(38-16-12-9-13-17-38)57(51)69-66-54-34(3)24-40(60-6)28-46(54)47-29-41(61-7)25-35(4)55(47)67-69/h8-30H,31H2,1-7H3
InChIKeyNHGGOUIAJPQGJV-UHFFFAOYSA-N
XLogP16.67
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.93
LogP ≤ 516.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde?
The IUPAC name of 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde (CID 20606174) is 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde.
What is the SMILES notation for 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde?
The canonical SMILES for 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde is COc1cc(C)c2op(-c3c(-c4ccccc4)ccc4c3-c3c(ccc(-c5ccccc5)c3-p3oc5c(C)cc(OC)cc5c5cc(OC)cc(C)c5o3)OCO4)oc3c(C)cc(C=O)cc3c2c1.
What is the InChIKey of 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde?
The InChIKey is NHGGOUIAJPQGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H46O10P2/c1-32-22-36(30-58)26-44-45-27-39(59-5)23-33(2)53(45)65-68(64-52(32)44)56-42(37-14-10-8-11-15-37)18-20-48-50(56)51-49(63-31-62-48)21-19-43(38-16-12-9-13-17-38)57(51)69-66-54-34(3)24-40(60-6)28-46(54)47-29-41(61-7)25-35(4)55(47)67-69/h8-30H,31H2,1-7H3.
What are the key properties of 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde?
6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde has a molecular weight of 952.93 g/mol, XLogP of 16.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,10-dimethoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)-2,10-diphenylbenzo[d][1,3]benzodioxepin-11-yl]-2-methoxy-4,8-dimethylbenzo[d][1,3,2]benzodioxaphosphepine-10-carbaldehyde is sourced from PubChem (CID 20606174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).