2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene

C23H30N4 — CID 90722152

IUPAC2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene
SMILESCCC1(C)C2N(C)C=CN2c2cccc3c2C12CC2(CC)C1N(C)C=CN31
InChIInChI=1S/C23H30N4/c1-6-21(3)19-24(4)11-13-26(19)16-9-8-10-17-18(16)23(21)15-22(23,7-2)20-25(5)12-14-27(17)20/h8-14,19-20H,6-7,15H2,1-5H3
InChIKeyKNQMZDYBQLPCOM-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.27
Rot. Bonds2

About 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene

2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene (PubChem CID 90722152) has the molecular formula C23H30N4 and a molecular weight of 362.52 g/mol. Its IUPAC name is 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene.

Molecular Properties

Compound Name2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene
PubChem CID90722152
Molecular FormulaC23H30N4
Molecular Weight362.52 g/mol
Exact Mass362.25
IUPAC Name2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene
SMILESCCC1(C)C2N(C)C=CN2c2cccc3c2C12CC2(CC)C1N(C)C=CN31
InChIInChI=1S/C23H30N4/c1-6-21(3)19-24(4)11-13-26(19)16-9-8-10-17-18(16)23(21)15-22(23,7-2)20-25(5)12-14-27(17)20/h8-14,19-20H,6-7,15H2,1-5H3
InChIKeyKNQMZDYBQLPCOM-UHFFFAOYSA-N
XLogP4.27
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene?
The IUPAC name of 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene (CID 90722152) is 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene.
What is the SMILES notation for 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene?
The canonical SMILES for 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene is CCC1(C)C2N(C)C=CN2c2cccc3c2C12CC2(CC)C1N(C)C=CN31.
What is the InChIKey of 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene?
The InChIKey is KNQMZDYBQLPCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4/c1-6-21(3)19-24(4)11-13-26(19)16-9-8-10-17-18(16)23(21)15-22(23,7-2)20-25(5)12-14-27(17)20/h8-14,19-20H,6-7,15H2,1-5H3.
What are the key properties of 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene?
2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene has a molecular weight of 362.52 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,18-diethyl-2,4,16-trimethyl-4,7,13,16-tetrazahexacyclo[10.7.1.01,18.03,7.08,20.013,17]icosa-5,8(20),9,11,14-pentaene is sourced from PubChem (CID 90722152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).