2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine

C41H46Br2N2O — CID 90076873

IUPAC2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine
SMILESCC1(C)c2cc3c(cc2C(C)(C)C1(C)C)C(c1cccc(Br)n1)(c1cccc(Br)n1)c1cc2c(cc1O3)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C41H46Br2N2O/c1-35(2)23-19-27-29(21-25(23)37(5,6)39(35,9)10)46-30-22-26-24(36(3,4)40(11,12)38(26,7)8)20-28(30)41(27,31-15-13-17-33(42)44-31)32-16-14-18-34(43)45-32/h13-22H,1-12H3
InChIKeySAMPYBPIVQFFFJ-UHFFFAOYSA-N
MW742.64 g/mol
LogP11.68
Rot. Bonds2

About 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine

2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine (PubChem CID 90076873) has the molecular formula C41H46Br2N2O and a molecular weight of 742.64 g/mol. Its IUPAC name is 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine.

Molecular Properties

Compound Name2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine
PubChem CID90076873
Molecular FormulaC41H46Br2N2O
Molecular Weight742.64 g/mol
Exact Mass740.20
IUPAC Name2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine
SMILESCC1(C)c2cc3c(cc2C(C)(C)C1(C)C)C(c1cccc(Br)n1)(c1cccc(Br)n1)c1cc2c(cc1O3)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C41H46Br2N2O/c1-35(2)23-19-27-29(21-25(23)37(5,6)39(35,9)10)46-30-22-26-24(36(3,4)40(11,12)38(26,7)8)20-28(30)41(27,31-15-13-17-33(42)44-31)32-16-14-18-34(43)45-32/h13-22H,1-12H3
InChIKeySAMPYBPIVQFFFJ-UHFFFAOYSA-N
XLogP11.68
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.64
LogP ≤ 511.68
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-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine?
The IUPAC name of 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine (CID 90076873) is 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine.
What is the SMILES notation for 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine?
The canonical SMILES for 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine is CC1(C)c2cc3c(cc2C(C)(C)C1(C)C)C(c1cccc(Br)n1)(c1cccc(Br)n1)c1cc2c(cc1O3)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine?
The InChIKey is SAMPYBPIVQFFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46Br2N2O/c1-35(2)23-19-27-29(21-25(23)37(5,6)39(35,9)10)46-30-22-26-24(36(3,4)40(11,12)38(26,7)8)20-28(30)41(27,31-15-13-17-33(42)44-31)32-16-14-18-34(43)45-32/h13-22H,1-12H3.
What are the key properties of 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine?
2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine has a molecular weight of 742.64 g/mol, XLogP of 11.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[12-(6-bromo-2-pyridinyl)-6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaen-12-yl]pyridine is sourced from PubChem (CID 90076873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).