6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine

C44H28O4P2 — CID 23588671

IUPAC6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine
SMILESc1ccc2c(c1)C1c3cccc(-p4oc5ccccc5c5ccccc5o4)c3C2c2c1cccc2-p1oc2ccccc2c2ccccc2o1
InChIInChI=1S/C44H28O4P2/c1-2-18-32-31(17-1)41-33-19-11-25-39(49-45-35-21-7-3-13-27(35)28-14-4-8-22-36(28)46-49)42(33)44(32)43-34(41)20-12-26-40(43)50-47-37-23-9-5-15-29(37)30-16-6-10-24-38(30)48-50/h1-26,41,44H
InChIKeyAYCXEUMXAPFGKL-UHFFFAOYSA-N
MW682.65 g/mol
LogP13.86
Rot. Bonds2

About 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine

6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 23588671) has the molecular formula C44H28O4P2 and a molecular weight of 682.65 g/mol. Its IUPAC name is 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine
PubChem CID23588671
Molecular FormulaC44H28O4P2
Molecular Weight682.65 g/mol
Exact Mass682.15
IUPAC Name6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine
SMILESc1ccc2c(c1)C1c3cccc(-p4oc5ccccc5c5ccccc5o4)c3C2c2c1cccc2-p1oc2ccccc2c2ccccc2o1
InChIInChI=1S/C44H28O4P2/c1-2-18-32-31(17-1)41-33-19-11-25-39(49-45-35-21-7-3-13-27(35)28-14-4-8-22-36(28)46-49)42(33)44(32)43-34(41)20-12-26-40(43)50-47-37-23-9-5-15-29(37)30-16-6-10-24-38(30)48-50/h1-26,41,44H
InChIKeyAYCXEUMXAPFGKL-UHFFFAOYSA-N
XLogP13.86
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.65
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine (CID 23588671) is 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine is c1ccc2c(c1)C1c3cccc(-p4oc5ccccc5c5ccccc5o4)c3C2c2c1cccc2-p1oc2ccccc2c2ccccc2o1.
What is the InChIKey of 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is AYCXEUMXAPFGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28O4P2/c1-2-18-32-31(17-1)41-33-19-11-25-39(49-45-35-21-7-3-13-27(35)28-14-4-8-22-36(28)46-49)42(33)44(32)43-34(41)20-12-26-40(43)50-47-37-23-9-5-15-29(37)30-16-6-10-24-38(30)48-50/h1-26,41,44H.
What are the key properties of 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine?
6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 682.65 g/mol, XLogP of 13.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(13-benzo[d][1,3,2]benzodioxaphosphepin-6-yl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 23588671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).