4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene

C33H41N5 — CID 23404528

IUPAC4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(n2)C(CC)=C4CC)c(C)c3CC)c(CC)c1C
InChIInChI=1S/C33H41N5/c1-9-20-18(7)26-15-30-22(11-3)24(13-5)32(36-30)38-33-25(14-6)23(12-4)31(37-33)16-27-19(8)21(10-2)29(35-27)17-28(20)34-26/h15-17,34-35H,9-14H2,1-8H3/b26-15-,27-16-,28-17-,29-17-,30-15-,31-16-,38-32-,38-33-
InChIKeyIFPBNHOKNCQMCK-XZPNACOFSA-N
MW507.73 g/mol
LogP8.91
Rot. Bonds6

About 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene

4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene (PubChem CID 23404528) has the molecular formula C33H41N5 and a molecular weight of 507.73 g/mol. Its IUPAC name is 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene.

Molecular Properties

Compound Name4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene
PubChem CID23404528
Molecular FormulaC33H41N5
Molecular Weight507.73 g/mol
Exact Mass507.34
IUPAC Name4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(n2)C(CC)=C4CC)c(C)c3CC)c(CC)c1C
InChIInChI=1S/C33H41N5/c1-9-20-18(7)26-15-30-22(11-3)24(13-5)32(36-30)38-33-25(14-6)23(12-4)31(37-33)16-27-19(8)21(10-2)29(35-27)17-28(20)34-26/h15-17,34-35H,9-14H2,1-8H3/b26-15-,27-16-,28-17-,29-17-,30-15-,31-16-,38-32-,38-33-
InChIKeyIFPBNHOKNCQMCK-XZPNACOFSA-N
XLogP8.91
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.73
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene?
The IUPAC name of 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene (CID 23404528) is 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene.
What is the SMILES notation for 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene?
The canonical SMILES for 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene is CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(n2)C(CC)=C4CC)c(C)c3CC)c(CC)c1C.
What is the InChIKey of 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene?
The InChIKey is IFPBNHOKNCQMCK-XZPNACOFSA-N. The full InChI is InChI=1S/C33H41N5/c1-9-20-18(7)26-15-30-22(11-3)24(13-5)32(36-30)38-33-25(14-6)23(12-4)31(37-33)16-27-19(8)21(10-2)29(35-27)17-28(20)34-26/h15-17,34-35H,9-14H2,1-8H3/b26-15-,27-16-,28-17-,29-17-,30-15-,31-16-,38-32-,38-33-.
What are the key properties of 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene?
4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene has a molecular weight of 507.73 g/mol, XLogP of 8.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,14,19,20-hexaethyl-9,15-dimethyl-2,21,22,23,24-pentazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaene is sourced from PubChem (CID 23404528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).