6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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

C49H32Br2O2 — CID 159867883

IUPAC6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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
SMILESBr/C(=C/c1ccc2c3c(ccc2c1)OCOc1ccc2cc(/C=C(/Br)c4ccc(-c5ccccc5)cc4)ccc2c1-3)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C49H32Br2O2/c50-44(38-17-13-36(14-18-38)34-7-3-1-4-8-34)29-32-11-23-42-40(27-32)21-25-46-48(42)49-43-24-12-33(28-41(43)22-26-47(49)53-31-52-46)30-45(51)39-19-15-37(16-20-39)35-9-5-2-6-10-35/h1-30H,31H2/b44-29+,45-30+
InChIKeyDXAHQWLRTGNHDZ-DNBAPOOWSA-N
MW812.60 g/mol
LogP14.51
Rot. Bonds6

About 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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

6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 159867883) has the molecular formula C49H32Br2O2 and a molecular weight of 812.60 g/mol. Its IUPAC name is 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 Name6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 CID159867883
Molecular FormulaC49H32Br2O2
Molecular Weight812.60 g/mol
Exact Mass810.08
IUPAC Name6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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
SMILESBr/C(=C/c1ccc2c3c(ccc2c1)OCOc1ccc2cc(/C=C(/Br)c4ccc(-c5ccccc5)cc4)ccc2c1-3)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C49H32Br2O2/c50-44(38-17-13-36(14-18-38)34-7-3-1-4-8-34)29-32-11-23-42-40(27-32)21-25-46-48(42)49-43-24-12-33(28-41(43)22-26-47(49)53-31-52-46)30-45(51)39-19-15-37(16-20-39)35-9-5-2-6-10-35/h1-30H,31H2/b44-29+,45-30+
InChIKeyDXAHQWLRTGNHDZ-DNBAPOOWSA-N
XLogP14.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.60
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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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Related Compounds

1-(20-acetyl-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-decaen-6-yl)ethanone
CID 156516594
6,20-bis[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]phenyl]-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 100935063
10,16-bis[(E)-2-(4-phenylphenyl)ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 162498649
6,20-dimethoxy-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 162453579
1-[(E)-2-bromo-2-phenylethenyl]-4-methylbenzene
CID 102070400
1,3-benzodioxole;1,1'-biphenyl
CID 161120601
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
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4-(1,3-benzodioxol-5-yl)-2-oxo-3-quinolin-2-ylbut-3-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 159867883) is 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 Br/C(=C/c1ccc2c3c(ccc2c1)OCOc1ccc2cc(/C=C(/Br)c4ccc(-c5ccccc5)cc4)ccc2c1-3)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 DXAHQWLRTGNHDZ-DNBAPOOWSA-N. The full InChI is InChI=1S/C49H32Br2O2/c50-44(38-17-13-36(14-18-38)34-7-3-1-4-8-34)29-32-11-23-42-40(27-32)21-25-46-48(42)49-43-24-12-33(28-41(43)22-26-47(49)53-31-52-46)30-45(51)39-19-15-37(16-20-39)35-9-5-2-6-10-35/h1-30H,31H2/b44-29+,45-30+.
What are the key properties of 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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?
6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 812.60 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-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 159867883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).