15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene

C39H37N3 — CID 171844923

IUPAC15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
SMILESCC(C)(C)c1cc2c(c3c1[nH]c1ccccc13)c1c3c([nH]c4ccccc43)c(C(C)(C)C)cc1n2Cc1ccccc1
InChIInChI=1S/C39H37N3/c1-38(2,3)26-20-30-34(32-24-16-10-12-18-28(24)40-36(26)32)35-31(42(30)22-23-14-8-7-9-15-23)21-27(39(4,5)6)37-33(35)25-17-11-13-19-29(25)41-37/h7-21,40-41H,22H2,1-6H3
InChIKeyJZEZWNXRLKWARG-UHFFFAOYSA-N
MW547.75 g/mol
LogP10.71
Rot. Bonds2

About 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene

15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene (PubChem CID 171844923) has the molecular formula C39H37N3 and a molecular weight of 547.75 g/mol. Its IUPAC name is 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene.

Molecular Properties

Compound Name15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
PubChem CID171844923
Molecular FormulaC39H37N3
Molecular Weight547.75 g/mol
Exact Mass547.30
IUPAC Name15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
SMILESCC(C)(C)c1cc2c(c3c1[nH]c1ccccc13)c1c3c([nH]c4ccccc43)c(C(C)(C)C)cc1n2Cc1ccccc1
InChIInChI=1S/C39H37N3/c1-38(2,3)26-20-30-34(32-24-16-10-12-18-28(24)40-36(26)32)35-31(42(30)22-23-14-8-7-9-15-23)21-27(39(4,5)6)37-33(35)25-17-11-13-19-29(25)41-37/h7-21,40-41H,22H2,1-6H3
InChIKeyJZEZWNXRLKWARG-UHFFFAOYSA-N
XLogP10.71
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene?
The IUPAC name of 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene (CID 171844923) is 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene.
What is the SMILES notation for 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene?
The canonical SMILES for 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene is CC(C)(C)c1cc2c(c3c1[nH]c1ccccc13)c1c3c([nH]c4ccccc43)c(C(C)(C)C)cc1n2Cc1ccccc1.
What is the InChIKey of 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene?
The InChIKey is JZEZWNXRLKWARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3/c1-38(2,3)26-20-30-34(32-24-16-10-12-18-28(24)40-36(26)32)35-31(42(30)22-23-14-8-7-9-15-23)21-27(39(4,5)6)37-33(35)25-17-11-13-19-29(25)41-37/h7-21,40-41H,22H2,1-6H3.
What are the key properties of 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene?
15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene has a molecular weight of 547.75 g/mol, XLogP of 10.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-12,18-ditert-butyl-10,15,20-triazaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene is sourced from PubChem (CID 171844923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).