2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine

C63H68N2O — CID 118300299

IUPAC2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Oc1cc2c(cc1C3(c1cccc(-c3ccc4c(c3)C3CCC4CC3)n1)c1cccc(-c3ccc4c(c3)C3CCC4CC3)n1)C(C)(C)CCC2(C)C
InChIInChI=1S/C63H68N2O/c1-59(2)27-29-61(5,6)49-35-55-51(33-47(49)59)63(52-34-48-50(36-56(52)66-55)62(7,8)30-28-60(48,3)4,57-13-9-11-53(64-57)41-23-25-43-37-15-19-39(20-16-37)45(43)31-41)58-14-10-12-54(65-58)42-24-26-44-38-17-21-40(22-18-38)46(44)32-42/h9-14,23-26,31-40H,15-22,27-30H2,1-8H3
InChIKeyBRGBFAXXAJMUGI-UHFFFAOYSA-N
MW869.25 g/mol
LogP16.51
Rot. Bonds4

About 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine

2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine (PubChem CID 118300299) has the molecular formula C63H68N2O and a molecular weight of 869.25 g/mol. Its IUPAC name is 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine.

Molecular Properties

Compound Name2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
PubChem CID118300299
Molecular FormulaC63H68N2O
Molecular Weight869.25 g/mol
Exact Mass868.53
IUPAC Name2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)Oc1cc2c(cc1C3(c1cccc(-c3ccc4c(c3)C3CCC4CC3)n1)c1cccc(-c3ccc4c(c3)C3CCC4CC3)n1)C(C)(C)CCC2(C)C
InChIInChI=1S/C63H68N2O/c1-59(2)27-29-61(5,6)49-35-55-51(33-47(49)59)63(52-34-48-50(36-56(52)66-55)62(7,8)30-28-60(48,3)4,57-13-9-11-53(64-57)41-23-25-43-37-15-19-39(20-16-37)45(43)31-41)58-14-10-12-54(65-58)42-24-26-44-38-17-21-40(22-18-38)46(44)32-42/h9-14,23-26,31-40H,15-22,27-30H2,1-8H3
InChIKeyBRGBFAXXAJMUGI-UHFFFAOYSA-N
XLogP16.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.25
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine?
The IUPAC name of 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine (CID 118300299) is 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine.
What is the SMILES notation for 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine?
The canonical SMILES for 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine is CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1cc2c(cc1C3(c1cccc(-c3ccc4c(c3)C3CCC4CC3)n1)c1cccc(-c3ccc4c(c3)C3CCC4CC3)n1)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine?
The InChIKey is BRGBFAXXAJMUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68N2O/c1-59(2)27-29-61(5,6)49-35-55-51(33-47(49)59)63(52-34-48-50(36-56(52)66-55)62(7,8)30-28-60(48,3)4,57-13-9-11-53(64-57)41-23-25-43-37-15-19-39(20-16-37)45(43)31-41)58-14-10-12-54(65-58)42-24-26-44-38-17-21-40(22-18-38)46(44)32-42/h9-14,23-26,31-40H,15-22,27-30H2,1-8H3.
What are the key properties of 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine?
2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine has a molecular weight of 869.25 g/mol, XLogP of 16.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,6,9,9,17,17,20,20-octamethyl-13-[6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2-pyridinyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaen-13-yl]-6-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine is sourced from PubChem (CID 118300299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).