2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene

C30H48N4 — CID 102478540

IUPAC2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene
SMILESCC(C)N1CCCN(C(C)C)c2ccc(cc2)N(C(C)C)CCCN(C(C)C)c2ccc1cc2
InChIInChI=1S/C30H48N4/c1-23(2)31-19-9-20-32(24(3)4)29-15-17-30(18-16-29)34(26(7)8)22-10-21-33(25(5)6)28-13-11-27(31)12-14-28/h11-18,23-26H,9-10,19-22H2,1-8H3
InChIKeyVZBRMEXCUANJAI-UHFFFAOYSA-N
MW464.74 g/mol
LogP7.04
Rot. Bonds4

About 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene

2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene (PubChem CID 102478540) has the molecular formula C30H48N4 and a molecular weight of 464.74 g/mol. Its IUPAC name is 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene.

Molecular Properties

Compound Name2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene
PubChem CID102478540
Molecular FormulaC30H48N4
Molecular Weight464.74 g/mol
Exact Mass464.39
IUPAC Name2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene
SMILESCC(C)N1CCCN(C(C)C)c2ccc(cc2)N(C(C)C)CCCN(C(C)C)c2ccc1cc2
InChIInChI=1S/C30H48N4/c1-23(2)31-19-9-20-32(24(3)4)29-15-17-30(18-16-29)34(26(7)8)22-10-21-33(25(5)6)28-13-11-27(31)12-14-28/h11-18,23-26H,9-10,19-22H2,1-8H3
InChIKeyVZBRMEXCUANJAI-UHFFFAOYSA-N
XLogP7.04
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene?
The IUPAC name of 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene (CID 102478540) is 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene.
What is the SMILES notation for 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene?
The canonical SMILES for 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene is CC(C)N1CCCN(C(C)C)c2ccc(cc2)N(C(C)C)CCCN(C(C)C)c2ccc1cc2.
What is the InChIKey of 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene?
The InChIKey is VZBRMEXCUANJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4/c1-23(2)31-19-9-20-32(24(3)4)29-15-17-30(18-16-29)34(26(7)8)22-10-21-33(25(5)6)28-13-11-27(31)12-14-28/h11-18,23-26H,9-10,19-22H2,1-8H3.
What are the key properties of 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene?
2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene has a molecular weight of 464.74 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11,15-tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene is sourced from PubChem (CID 102478540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).