6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one

C23H11BrO — CID 122205030

IUPAC6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one
SMILESO=c1c2ccccc2c2c3cccc4cc(Br)c5cccc(c12)c5c43
InChIInChI=1S/C23H11BrO/c24-18-11-12-5-3-9-16-19(12)21-15(18)8-4-10-17(21)22-20(16)13-6-1-2-7-14(13)23(22)25/h1-11H
InChIKeyRHRBAKGITIRFSE-UHFFFAOYSA-N
MW383.24 g/mol
LogP6.45
Rot. Bonds

About 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one

6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one (PubChem CID 122205030) has the molecular formula C23H11BrO and a molecular weight of 383.24 g/mol. Its IUPAC name is 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one.

Molecular Properties

Compound Name6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one
PubChem CID122205030
Molecular FormulaC23H11BrO
Molecular Weight383.24 g/mol
Exact Mass382.00
IUPAC Name6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one
SMILESO=c1c2ccccc2c2c3cccc4cc(Br)c5cccc(c12)c5c43
InChIInChI=1S/C23H11BrO/c24-18-11-12-5-3-9-16-19(12)21-15(18)8-4-10-17(21)22-20(16)13-6-1-2-7-14(13)23(22)25/h1-11H
InChIKeyRHRBAKGITIRFSE-UHFFFAOYSA-N
XLogP6.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.24
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one with MolForge

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Related Compounds

4-bromopyrene
CID 3014036
heptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24,27-tridecaene-3,19-dione
CID 137432761
hexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-3-one
CID 23692
3-bromobenzo[e]pyrene
CID 12727091
nonacyclo[17.11.1.14,8.02,17.03,14.05,30.020,25.027,31.012,32]dotriaconta-1(30),2(17),3(14),4,6,8(32),9,11,15,18,20,22,24,27(31),28-pentadecaene-13,26-dione
CID 4616247
bis(1,1'-biphenyl);1,2-dibromoperylene
CID 155342059
nonacyclo[16.14.1.12,13.04,12.05,10.022,33.023,31.025,30.017,34]tetratriaconta-1(32),2,4(12),5,7,9,13,15,17(34),18(33),19,21,23(31),25,27,29-hexadecaene-11,24-dione
CID 139044784
heptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaene-4,19-dione
CID 137432792
1,2-dibromopyranthrene-8,16-dione
CID 3034675
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene-9,18,21-trione
CID 42643402
ethane;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 90911318
1-(10-bromophenanthren-4-yl)ethanone
CID 600483

Frequently Asked Questions

What is the IUPAC name of 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one?
The IUPAC name of 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one (CID 122205030) is 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one.
What is the SMILES notation for 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one?
The canonical SMILES for 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one is O=c1c2ccccc2c2c3cccc4cc(Br)c5cccc(c12)c5c43.
What is the InChIKey of 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one?
The InChIKey is RHRBAKGITIRFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11BrO/c24-18-11-12-5-3-9-16-19(12)21-15(18)8-4-10-17(21)22-20(16)13-6-1-2-7-14(13)23(22)25/h1-11H.
What are the key properties of 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one?
6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one has a molecular weight of 383.24 g/mol, XLogP of 6.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaen-20-one is sourced from PubChem (CID 122205030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).