12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

C38H65N9O — CID 155473147

IUPAC12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCC(C)(CC[C@@](C)(CCC(C)(C)n1cc(C(C)(C)C)nn1)c1cnnn1C(C)(C)C)OCC1C2CCc3nnn(C(C)(C)C)c3CCC21
InChIInChI=1S/C38H65N9O/c1-33(2,3)31-24-45(43-41-31)36(10,11)19-21-38(14,32-23-39-42-47(32)35(7,8)9)22-20-37(12,13)48-25-28-26-15-17-29-30(18-16-27(26)28)46(44-40-29)34(4,5)6/h23-24,26-28H,15-22,25H2,1-14H3/t26?,27?,28?,38-/m1/s1
InChIKeyHMGZRCHHVCJZGT-GAZVMOAWSA-N
MW664.00 g/mol
LogP7.76
Rot. Bonds11

About 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (PubChem CID 155473147) has the molecular formula C38H65N9O and a molecular weight of 664.00 g/mol. Its IUPAC name is 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

Molecular Properties

Compound Name12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
PubChem CID155473147
Molecular FormulaC38H65N9O
Molecular Weight664.00 g/mol
Exact Mass663.53
IUPAC Name12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCC(C)(CC[C@@](C)(CCC(C)(C)n1cc(C(C)(C)C)nn1)c1cnnn1C(C)(C)C)OCC1C2CCc3nnn(C(C)(C)C)c3CCC21
InChIInChI=1S/C38H65N9O/c1-33(2,3)31-24-45(43-41-31)36(10,11)19-21-38(14,32-23-39-42-47(32)35(7,8)9)22-20-37(12,13)48-25-28-26-15-17-29-30(18-16-27(26)28)46(44-40-29)34(4,5)6/h23-24,26-28H,15-22,25H2,1-14H3/t26?,27?,28?,38-/m1/s1
InChIKeyHMGZRCHHVCJZGT-GAZVMOAWSA-N
XLogP7.76
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.00
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The IUPAC name of 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (CID 155473147) is 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.
What is the SMILES notation for 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The canonical SMILES for 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is CC(C)(CC[C@@](C)(CCC(C)(C)n1cc(C(C)(C)C)nn1)c1cnnn1C(C)(C)C)OCC1C2CCc3nnn(C(C)(C)C)c3CCC21.
What is the InChIKey of 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The InChIKey is HMGZRCHHVCJZGT-GAZVMOAWSA-N. The full InChI is InChI=1S/C38H65N9O/c1-33(2,3)31-24-45(43-41-31)36(10,11)19-21-38(14,32-23-39-42-47(32)35(7,8)9)22-20-37(12,13)48-25-28-26-15-17-29-30(18-16-27(26)28)46(44-40-29)34(4,5)6/h23-24,26-28H,15-22,25H2,1-14H3/t26?,27?,28?,38-/m1/s1.
What are the key properties of 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene has a molecular weight of 664.00 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-tert-butyl-5-[[(5R)-5-(3-tert-butyltriazol-4-yl)-8-(4-tert-butyltriazol-1-yl)-2,5,8-trimethylnonan-2-yl]oxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is sourced from PubChem (CID 155473147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).