21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C84H54BBrO2 — CID 161227145

IUPAC21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESBrc1cc2c3ccccc3c3ccccc3c2c2ccccc12.OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1.c1ccc2c(c1)cc(-c1ccc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)cc1)c1ccccc12
InChIInChI=1S/C42H26.C22H13Br.C20H15BO2/c1-2-12-30-29(11-1)25-39(34-16-5-3-13-31(30)34)27-21-23-28(24-22-27)40-26-41-35-17-6-4-14-32(35)33-15-7-9-19-37(33)42(41)38-20-10-8-18-36(38)40;23-21-13-20-16-9-2-1-7-14(16)15-8-3-5-11-18(15)22(20)19-12-6-4-10-17(19)21;22-21(23)16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-26H;1-13H;1-13,22-23H
InChIKeyUYGVXDXXDSDPCP-UHFFFAOYSA-N
MW1186.07 g/mol
LogP22.34
Rot. Bonds4

About 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 161227145) has the molecular formula C84H54BBrO2 and a molecular weight of 1186.07 g/mol. Its IUPAC name is 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID161227145
Molecular FormulaC84H54BBrO2
Molecular Weight1186.07 g/mol
Exact Mass1184.34
IUPAC Name21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESBrc1cc2c3ccccc3c3ccccc3c2c2ccccc12.OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1.c1ccc2c(c1)cc(-c1ccc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)cc1)c1ccccc12
InChIInChI=1S/C42H26.C22H13Br.C20H15BO2/c1-2-12-30-29(11-1)25-39(34-16-5-3-13-31(30)34)27-21-23-28(24-22-27)40-26-41-35-17-6-4-14-32(35)33-15-7-9-19-37(33)42(41)38-20-10-8-18-36(38)40;23-21-13-20-16-9-2-1-7-14(16)15-8-3-5-11-18(15)22(20)19-12-6-4-10-17(19)21;22-21(23)16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-26H;1-13H;1-13,22-23H
InChIKeyUYGVXDXXDSDPCP-UHFFFAOYSA-N
XLogP22.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001186.07
LogP ≤ 522.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 161227145) is 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is Brc1cc2c3ccccc3c3ccccc3c2c2ccccc12.OB(O)c1ccc(-c2cc3ccccc3c3ccccc23)cc1.c1ccc2c(c1)cc(-c1ccc(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)cc1)c1ccccc12.
What is the InChIKey of 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is UYGVXDXXDSDPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26.C22H13Br.C20H15BO2/c1-2-12-30-29(11-1)25-39(34-16-5-3-13-31(30)34)27-21-23-28(24-22-27)40-26-41-35-17-6-4-14-32(35)33-15-7-9-19-37(33)42(41)38-20-10-8-18-36(38)40;23-21-13-20-16-9-2-1-7-14(16)15-8-3-5-11-18(15)22(20)19-12-6-4-10-17(19)21;22-21(23)16-11-9-14(10-12-16)20-13-15-5-1-2-6-17(15)18-7-3-4-8-19(18)20/h1-26H;1-13H;1-13,22-23H.
What are the key properties of 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1186.07 g/mol, XLogP of 22.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 161227145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).