3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol

C21H12Br2O — CID 59431093

IUPAC3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol
SMILESOC1(c2ccccc2)c2cc(Br)cc3ccc4cc(Br)cc1c4c23
InChIInChI=1S/C21H12Br2O/c22-15-8-12-6-7-13-9-16(23)11-18-20(13)19(12)17(10-15)21(18,24)14-4-2-1-3-5-14/h1-11,24H
InChIKeyTZRAFHHPCPYBNT-UHFFFAOYSA-N
MW440.13 g/mol
LogP6.12
Rot. Bonds1

About 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol

3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol (PubChem CID 59431093) has the molecular formula C21H12Br2O and a molecular weight of 440.13 g/mol. Its IUPAC name is 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol.

Molecular Properties

Compound Name3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol
PubChem CID59431093
Molecular FormulaC21H12Br2O
Molecular Weight440.13 g/mol
Exact Mass437.93
IUPAC Name3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol
SMILESOC1(c2ccccc2)c2cc(Br)cc3ccc4cc(Br)cc1c4c23
InChIInChI=1S/C21H12Br2O/c22-15-8-12-6-7-13-9-16(23)11-18-20(13)19(12)17(10-15)21(18,24)14-4-2-1-3-5-14/h1-11,24H
InChIKeyTZRAFHHPCPYBNT-UHFFFAOYSA-N
XLogP6.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.13
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol?
The IUPAC name of 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol (CID 59431093) is 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol.
What is the SMILES notation for 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol?
The canonical SMILES for 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol is OC1(c2ccccc2)c2cc(Br)cc3ccc4cc(Br)cc1c4c23.
What is the InChIKey of 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol?
The InChIKey is TZRAFHHPCPYBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2O/c22-15-8-12-6-7-13-9-16(23)11-18-20(13)19(12)17(10-15)21(18,24)14-4-2-1-3-5-14/h1-11,24H.
What are the key properties of 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol?
3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol has a molecular weight of 440.13 g/mol, XLogP of 6.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dibromo-15-phenyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-15-ol is sourced from PubChem (CID 59431093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).