15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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

C43H45N3 — CID 171845101

IUPAC15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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
SMILESCCCCCCc1cc2c(c3c4ccccc4n(C)c13)c1c3c4ccccc4n(C)c3c(C(C)(C)C)cc1n2Cc1ccccc1
InChIInChI=1S/C43H45N3/c1-7-8-9-13-20-29-25-35-39(37-30-21-14-16-23-33(30)44(5)41(29)37)40-36(46(35)27-28-18-11-10-12-19-28)26-32(43(2,3)4)42-38(40)31-22-15-17-24-34(31)45(42)6/h10-12,14-19,21-26H,7-9,13,20,27H2,1-6H3
InChIKeyJIOZLBMJZXIKTA-UHFFFAOYSA-N
MW603.85 g/mol
LogP11.55
Rot. Bonds7

About 15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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-tert-butyl-18-hexyl-10,20-dimethyl-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 171845101) has the molecular formula C43H45N3 and a molecular weight of 603.85 g/mol. Its IUPAC name is 15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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-tert-butyl-18-hexyl-10,20-dimethyl-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 CID171845101
Molecular FormulaC43H45N3
Molecular Weight603.85 g/mol
Exact Mass603.36
IUPAC Name15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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
SMILESCCCCCCc1cc2c(c3c4ccccc4n(C)c13)c1c3c4ccccc4n(C)c3c(C(C)(C)C)cc1n2Cc1ccccc1
InChIInChI=1S/C43H45N3/c1-7-8-9-13-20-29-25-35-39(37-30-21-14-16-23-33(30)44(5)41(29)37)40-36(46(35)27-28-18-11-10-12-19-28)26-32(43(2,3)4)42-38(40)31-22-15-17-24-34(31)45(42)6/h10-12,14-19,21-26H,7-9,13,20,27H2,1-6H3
InChIKeyJIOZLBMJZXIKTA-UHFFFAOYSA-N
XLogP11.55
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.85
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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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Related Compounds

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4,5,17,18,30,31-hexahexyl-3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,4,6,8,10,12,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene
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Frequently Asked Questions

What is the IUPAC name of 15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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-tert-butyl-18-hexyl-10,20-dimethyl-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 171845101) is 15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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-tert-butyl-18-hexyl-10,20-dimethyl-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-tert-butyl-18-hexyl-10,20-dimethyl-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 CCCCCCc1cc2c(c3c4ccccc4n(C)c13)c1c3c4ccccc4n(C)c3c(C(C)(C)C)cc1n2Cc1ccccc1.
What is the InChIKey of 15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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 JIOZLBMJZXIKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N3/c1-7-8-9-13-20-29-25-35-39(37-30-21-14-16-23-33(30)44(5)41(29)37)40-36(46(35)27-28-18-11-10-12-19-28)26-32(43(2,3)4)42-38(40)31-22-15-17-24-34(31)45(42)6/h10-12,14-19,21-26H,7-9,13,20,27H2,1-6H3.
What are the key properties of 15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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-tert-butyl-18-hexyl-10,20-dimethyl-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 603.85 g/mol, XLogP of 11.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-12-tert-butyl-18-hexyl-10,20-dimethyl-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 171845101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).