3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C37H30BBrN2O2 — CID 123188465

IUPAC3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESCC1(C)OB(c2cc3ccc4cc(Br)cc5c4c3c(c2)n5-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)OC1(C)C
InChIInChI=1S/C37H30BBrN2O2/c1-36(2)37(3,4)43-38(42-36)28-17-25-15-16-26-18-29(39)22-32-35(26)34(25)31(21-28)41(32)33-20-27(23-11-7-5-8-12-23)19-30(40-33)24-13-9-6-10-14-24/h5-22H,1-4H3
InChIKeyKIVZEUVMTFAQCH-UHFFFAOYSA-N
MW625.38 g/mol
LogP9.17
Rot. Bonds4

About 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 123188465) has the molecular formula C37H30BBrN2O2 and a molecular weight of 625.38 g/mol. Its IUPAC name is 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

Compound Name3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
PubChem CID123188465
Molecular FormulaC37H30BBrN2O2
Molecular Weight625.38 g/mol
Exact Mass624.16
IUPAC Name3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESCC1(C)OB(c2cc3ccc4cc(Br)cc5c4c3c(c2)n5-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)OC1(C)C
InChIInChI=1S/C37H30BBrN2O2/c1-36(2)37(3,4)43-38(42-36)28-17-25-15-16-26-18-29(39)22-32-35(26)34(25)31(21-28)41(32)33-20-27(23-11-7-5-8-12-23)19-30(40-33)24-13-9-6-10-14-24/h5-22H,1-4H3
InChIKeyKIVZEUVMTFAQCH-UHFFFAOYSA-N
XLogP9.17
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.38
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The IUPAC name of 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 123188465) is 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.
What is the SMILES notation for 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The canonical SMILES for 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is CC1(C)OB(c2cc3ccc4cc(Br)cc5c4c3c(c2)n5-c2cc(-c3ccccc3)cc(-c3ccccc3)n2)OC1(C)C.
What is the InChIKey of 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The InChIKey is KIVZEUVMTFAQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30BBrN2O2/c1-36(2)37(3,4)43-38(42-36)28-17-25-15-16-26-18-29(39)22-32-35(26)34(25)31(21-28)41(32)33-20-27(23-11-7-5-8-12-23)19-30(40-33)24-13-9-6-10-14-24/h5-22H,1-4H3.
What are the key properties of 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 625.38 g/mol, XLogP of 9.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-15-(4,6-diphenyl-2-pyridinyl)-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 123188465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).