2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene

C20H23N5 — CID 15400557

IUPAC2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene
SMILESCc1c2c(nc3c1-c1[nH]ncc1C(C)(C)C3)CC(C)(C)c1cn[nH]c1-2
InChIInChI=1S/C20H23N5/c1-10-15-13(6-19(2,3)11-8-21-24-17(11)15)23-14-7-20(4,5)12-9-22-25-18(12)16(10)14/h8-9H,6-7H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyTYKXGJJOPDAEJL-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.84
Rot. Bonds

About 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene

2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene (PubChem CID 15400557) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene.

Molecular Properties

Compound Name2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene
PubChem CID15400557
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene
SMILESCc1c2c(nc3c1-c1[nH]ncc1C(C)(C)C3)CC(C)(C)c1cn[nH]c1-2
InChIInChI=1S/C20H23N5/c1-10-15-13(6-19(2,3)11-8-21-24-17(11)15)23-14-7-20(4,5)12-9-22-25-18(12)16(10)14/h8-9H,6-7H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyTYKXGJJOPDAEJL-UHFFFAOYSA-N
XLogP3.84
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene?
The IUPAC name of 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene (CID 15400557) is 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene.
What is the SMILES notation for 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene?
The canonical SMILES for 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene is Cc1c2c(nc3c1-c1[nH]ncc1C(C)(C)C3)CC(C)(C)c1cn[nH]c1-2.
What is the InChIKey of 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene?
The InChIKey is TYKXGJJOPDAEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-10-15-13(6-19(2,3)11-8-21-24-17(11)15)23-14-7-20(4,5)12-9-22-25-18(12)16(10)14/h8-9H,6-7H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene?
2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene has a molecular weight of 333.44 g/mol, XLogP of 3.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,9,15,15-pentamethyl-5,6,12,18,19-pentazapentacyclo[11.7.0.03,11.04,8.016,20]icosa-1(13),2,4(8),6,11,16(20),17-heptaene is sourced from PubChem (CID 15400557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).