4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene

C36H46N4 — CID 101046047

IUPAC4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene
SMILESCCC1=C(CC)c2cc3nc(c4nc(cc5[nH]c(cc1c[nH]2)c(CC)c5CC)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C36H46N4/c1-9-22-21-17-31-24(11-3)25(12-4)32(38-31)19-34-27(14-6)29(16-8)36(40-34)35-28(15-7)26(13-5)33(39-35)18-30(37-20-21)23(22)10-2/h17-20,37-38H,9-16H2,1-8H3/b30-18+,31-17-,32-19+,36-35+
InChIKeyCJPADPKDCJSPMA-MCFIEFFDSA-N
MW534.79 g/mol
LogP10.35
Rot. Bonds8

About 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene

4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene (PubChem CID 101046047) has the molecular formula C36H46N4 and a molecular weight of 534.79 g/mol. Its IUPAC name is 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene.

Molecular Properties

Compound Name4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene
PubChem CID101046047
Molecular FormulaC36H46N4
Molecular Weight534.79 g/mol
Exact Mass534.37
IUPAC Name4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene
SMILESCCC1=C(CC)c2cc3nc(c4nc(cc5[nH]c(cc1c[nH]2)c(CC)c5CC)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C36H46N4/c1-9-22-21-17-31-24(11-3)25(12-4)32(38-31)19-34-27(14-6)29(16-8)36(40-34)35-28(15-7)26(13-5)33(39-35)18-30(37-20-21)23(22)10-2/h17-20,37-38H,9-16H2,1-8H3/b30-18+,31-17-,32-19+,36-35+
InChIKeyCJPADPKDCJSPMA-MCFIEFFDSA-N
XLogP10.35
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene?
The IUPAC name of 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene (CID 101046047) is 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene.
What is the SMILES notation for 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene?
The canonical SMILES for 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene is CCC1=C(CC)c2cc3nc(c4nc(cc5[nH]c(cc1c[nH]2)c(CC)c5CC)C(CC)=C4CC)C(CC)=C3CC.
What is the InChIKey of 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene?
The InChIKey is CJPADPKDCJSPMA-MCFIEFFDSA-N. The full InChI is InChI=1S/C36H46N4/c1-9-22-21-17-31-24(11-3)25(12-4)32(38-31)19-34-27(14-6)29(16-8)36(40-34)35-28(15-7)26(13-5)33(39-35)18-30(37-20-21)23(22)10-2/h17-20,37-38H,9-16H2,1-8H3/b30-18+,31-17-,32-19+,36-35+.
What are the key properties of 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene?
4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene has a molecular weight of 534.79 g/mol, XLogP of 10.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8,9,13,14,20,21-octaethyl-19,22,23,24-tetrazapentacyclo[15.2.2.13,6.17,10.112,15]tetracosa-1,3(24),4,6,8,10(23),11,13,15,17,20-undecaene is sourced from PubChem (CID 101046047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).