1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene

C46H60N8 — CID 162295770

IUPAC1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene
SMILESCc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C
InChIInChI=1S/2C23H30N4/c2*1-14-10-9-11-16-17(14)27-15(2)18-19(25(8)20-24-12-13-26(18)20)23(27,7)22(5,6)21(16,3)4/h2*9-13,15H,1-8H3
InChIKeyQFCSIXBRUHZGQH-UHFFFAOYSA-N
MW725.04 g/mol
LogP10.19
Rot. Bonds

About 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene

1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene (PubChem CID 162295770) has the molecular formula C46H60N8 and a molecular weight of 725.04 g/mol. Its IUPAC name is 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene.

Molecular Properties

Compound Name1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene
PubChem CID162295770
Molecular FormulaC46H60N8
Molecular Weight725.04 g/mol
Exact Mass724.49
IUPAC Name1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene
SMILESCc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C
InChIInChI=1S/2C23H30N4/c2*1-14-10-9-11-16-17(14)27-15(2)18-19(25(8)20-24-12-13-26(18)20)23(27,7)22(5,6)21(16,3)4/h2*9-13,15H,1-8H3
InChIKeyQFCSIXBRUHZGQH-UHFFFAOYSA-N
XLogP10.19
TPSA50.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.04
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene?
The IUPAC name of 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene (CID 162295770) is 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene.
What is the SMILES notation for 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene?
The canonical SMILES for 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene is Cc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C.Cc1cccc2c1N1C(C)c3c(n(C)c4nccn34)C1(C)C(C)(C)C2(C)C.
What is the InChIKey of 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene?
The InChIKey is QFCSIXBRUHZGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H30N4/c2*1-14-10-9-11-16-17(14)27-15(2)18-19(25(8)20-24-12-13-26(18)20)23(27,7)22(5,6)21(16,3)4/h2*9-13,15H,1-8H3.
What are the key properties of 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene?
1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene has a molecular weight of 725.04 g/mol, XLogP of 10.19, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene is sourced from PubChem (CID 162295770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).