4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

C33H38N2 — CID 59360004

IUPAC4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCC1=C2/C=C3\N=C(/C=C4\C/C(=C\C5=N/C(=C\C(=C1C(C)(C)C)C2)C(C)=C5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C33H38N2/c1-17-18(2)25-11-24(17)13-28-19(3)20(4)30(34-28)15-26-12-27(32(23(26)7)33(8,9)10)16-31-22(6)21(5)29(14-25)35-31/h13-16H,11-12H2,1-10H3/b24-13+,25-14+,26-15+,27-16+,28-13-,29-14-,30-15-,31-16-
InChIKeyOHIXAVPNSUJVGI-BWKNUDMLSA-N
MW462.68 g/mol
LogP9.01
Rot. Bonds

About 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (PubChem CID 59360004) has the molecular formula C33H38N2 and a molecular weight of 462.68 g/mol. Its IUPAC name is 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
PubChem CID59360004
Molecular FormulaC33H38N2
Molecular Weight462.68 g/mol
Exact Mass462.30
IUPAC Name4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
SMILESCC1=C2/C=C3\N=C(/C=C4\C/C(=C\C5=N/C(=C\C(=C1C(C)(C)C)C2)C(C)=C5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C33H38N2/c1-17-18(2)25-11-24(17)13-28-19(3)20(4)30(34-28)15-26-12-27(32(23(26)7)33(8,9)10)16-31-22(6)21(5)29(14-25)35-31/h13-16H,11-12H2,1-10H3/b24-13+,25-14+,26-15+,27-16+,28-13-,29-14-,30-15-,31-16-
InChIKeyOHIXAVPNSUJVGI-BWKNUDMLSA-N
XLogP9.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The IUPAC name of 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene (CID 59360004) is 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene.
What is the SMILES notation for 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The canonical SMILES for 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is CC1=C2/C=C3\N=C(/C=C4\C/C(=C\C5=N/C(=C\C(=C1C(C)(C)C)C2)C(C)=C5C)C(C)=C4C)C(C)=C3C.
What is the InChIKey of 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
The InChIKey is OHIXAVPNSUJVGI-BWKNUDMLSA-N. The full InChI is InChI=1S/C33H38N2/c1-17-18(2)25-11-24(17)13-28-19(3)20(4)30(34-28)15-26-12-27(32(23(26)7)33(8,9)10)16-31-22(6)21(5)29(14-25)35-31/h13-16H,11-12H2,1-10H3/b24-13+,25-14+,26-15+,27-16+,28-13-,29-14-,30-15-,31-16-.
What are the key properties of 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene?
4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene has a molecular weight of 462.68 g/mol, XLogP of 9.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene is sourced from PubChem (CID 59360004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).