5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene

C33H20Br2O2 — CID 11330938

IUPAC5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
SMILESBrc1ccc2ccc3c(c2c1)-c1c(ccc2ccc(Br)cc12)OC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C33H20Br2O2/c34-25-15-11-21-13-17-29-31(27(21)19-25)32-28-20-26(35)16-12-22(28)14-18-30(32)37-33(36-29,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H
InChIKeyRNASSMYPWMGUOE-UHFFFAOYSA-N
MW608.33 g/mol
LogP9.86
Rot. Bonds2

About 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene

5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene (PubChem CID 11330938) has the molecular formula C33H20Br2O2 and a molecular weight of 608.33 g/mol. Its IUPAC name is 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene.

Molecular Properties

Compound Name5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
PubChem CID11330938
Molecular FormulaC33H20Br2O2
Molecular Weight608.33 g/mol
Exact Mass605.98
IUPAC Name5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
SMILESBrc1ccc2ccc3c(c2c1)-c1c(ccc2ccc(Br)cc12)OC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C33H20Br2O2/c34-25-15-11-21-13-17-29-31(27(21)19-25)32-28-20-26(35)16-12-22(28)14-18-30(32)37-33(36-29,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H
InChIKeyRNASSMYPWMGUOE-UHFFFAOYSA-N
XLogP9.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.33
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene?
The IUPAC name of 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene (CID 11330938) is 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene.
What is the SMILES notation for 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene?
The canonical SMILES for 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene is Brc1ccc2ccc3c(c2c1)-c1c(ccc2ccc(Br)cc12)OC(c1ccccc1)(c1ccccc1)O3.
What is the InChIKey of 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene?
The InChIKey is RNASSMYPWMGUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20Br2O2/c34-25-15-11-21-13-17-29-31(27(21)19-25)32-28-20-26(35)16-12-22(28)14-18-30(32)37-33(36-29,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-20H.
What are the key properties of 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene?
5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene has a molecular weight of 608.33 g/mol, XLogP of 9.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,21-dibromo-13,13-diphenyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene is sourced from PubChem (CID 11330938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).