2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine

C39H42Br2N2O — CID 118300295

IUPAC2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Oc1cc2c(cc1C3(c1cccc(Br)n1)c1cccc(Br)n1)C(C)(C)CCC2(C)C
InChIInChI=1S/C39H42Br2N2O/c1-35(2)15-17-37(5,6)25-21-29-27(19-23(25)35)39(31-11-9-13-33(40)42-31,32-12-10-14-34(41)43-32)28-20-24-26(22-30(28)44-29)38(7,8)18-16-36(24,3)4/h9-14,19-22H,15-18H2,1-8H3
InChIKeyXAZNVPCRXXFEDY-UHFFFAOYSA-N
MW714.59 g/mol
LogP11.19
Rot. Bonds2

About 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine

2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine (PubChem CID 118300295) has the molecular formula C39H42Br2N2O and a molecular weight of 714.59 g/mol. Its IUPAC name is 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine.

Molecular Properties

Compound Name2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine
PubChem CID118300295
Molecular FormulaC39H42Br2N2O
Molecular Weight714.59 g/mol
Exact Mass712.17
IUPAC Name2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Oc1cc2c(cc1C3(c1cccc(Br)n1)c1cccc(Br)n1)C(C)(C)CCC2(C)C
InChIInChI=1S/C39H42Br2N2O/c1-35(2)15-17-37(5,6)25-21-29-27(19-23(25)35)39(31-11-9-13-33(40)42-31,32-12-10-14-34(41)43-32)28-20-24-26(22-30(28)44-29)38(7,8)18-16-36(24,3)4/h9-14,19-22H,15-18H2,1-8H3
InChIKeyXAZNVPCRXXFEDY-UHFFFAOYSA-N
XLogP11.19
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.59
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine?
The IUPAC name of 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine (CID 118300295) is 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine.
What is the SMILES notation for 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine?
The canonical SMILES for 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine is CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1cc2c(cc1C3(c1cccc(Br)n1)c1cccc(Br)n1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine?
The InChIKey is XAZNVPCRXXFEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Br2N2O/c1-35(2)15-17-37(5,6)25-21-29-27(19-23(25)35)39(31-11-9-13-33(40)42-31,32-12-10-14-34(41)43-32)28-20-24-26(22-30(28)44-29)38(7,8)18-16-36(24,3)4/h9-14,19-22H,15-18H2,1-8H3.
What are the key properties of 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine?
2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine has a molecular weight of 714.59 g/mol, XLogP of 11.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[13-(6-bromo-2-pyridinyl)-6,6,9,9,17,17,20,20-octamethyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]pyridine is sourced from PubChem (CID 118300295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).