6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene

C30H32N4 — CID 20587589

IUPAC6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene
SMILESCC(C)(C)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(C)(C)C)nc1-4
InChIInChI=1S/C30H32N4/c1-29(2,3)22-13-11-17-7-9-19-15-21-16-20-10-8-18-12-14-23(30(4,5)6)32-25(18)27(20)34-28(21)33-26(19)24(17)31-22/h11-16H,7-10H2,1-6H3
InChIKeyWDEIEKAZMTXHLU-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.55
Rot. Bonds

About 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene

6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene (PubChem CID 20587589) has the molecular formula C30H32N4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene.

Molecular Properties

Compound Name6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene
PubChem CID20587589
Molecular FormulaC30H32N4
Molecular Weight448.61 g/mol
Exact Mass448.26
IUPAC Name6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene
SMILESCC(C)(C)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(C)(C)C)nc1-4
InChIInChI=1S/C30H32N4/c1-29(2,3)22-13-11-17-7-9-19-15-21-16-20-10-8-18-12-14-23(30(4,5)6)32-25(18)27(20)34-28(21)33-26(19)24(17)31-22/h11-16H,7-10H2,1-6H3
InChIKeyWDEIEKAZMTXHLU-UHFFFAOYSA-N
XLogP6.55
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene?
The IUPAC name of 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene (CID 20587589) is 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene.
What is the SMILES notation for 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene?
The canonical SMILES for 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene is CC(C)(C)c1ccc2c(n1)-c1nc3nc4c(cc3cc1CC2)CCc1ccc(C(C)(C)C)nc1-4.
What is the InChIKey of 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene?
The InChIKey is WDEIEKAZMTXHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4/c1-29(2,3)22-13-11-17-7-9-19-15-21-16-20-10-8-18-12-14-23(30(4,5)6)32-25(18)27(20)34-28(21)33-26(19)24(17)31-22/h11-16H,7-10H2,1-6H3.
What are the key properties of 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene?
6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene has a molecular weight of 448.61 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,22-ditert-butyl-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene is sourced from PubChem (CID 20587589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).