ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

C28H36N4 — CID 144936213

IUPACethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
SMILESCC.CC.CCC12CC1(C)C1N(c3ccccc3C)c3nccnc3N1c1ccccc12
InChIInChI=1S/C24H24N4.2C2H6/c1-4-24-15-23(24,3)22-27(18-11-7-5-9-16(18)2)20-21(26-14-13-25-20)28(22)19-12-8-6-10-17(19)24;2*1-2/h5-14,22H,4,15H2,1-3H3;2*1-2H3
InChIKeyJREOEKXCPVNTLZ-UHFFFAOYSA-N
MW428.62 g/mol
LogP7.52
Rot. Bonds2

About ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (PubChem CID 144936213) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.

Molecular Properties

Compound Nameethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
PubChem CID144936213
Molecular FormulaC28H36N4
Molecular Weight428.62 g/mol
Exact Mass428.29
IUPAC Nameethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
SMILESCC.CC.CCC12CC1(C)C1N(c3ccccc3C)c3nccnc3N1c1ccccc12
InChIInChI=1S/C24H24N4.2C2H6/c1-4-24-15-23(24,3)22-27(18-11-7-5-9-16(18)2)20-21(26-14-13-25-20)28(22)19-12-8-6-10-17(19)24;2*1-2/h5-14,22H,4,15H2,1-3H3;2*1-2H3
InChIKeyJREOEKXCPVNTLZ-UHFFFAOYSA-N
XLogP7.52
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene with MolForge

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Related Compounds

10,10-dimethyl-8-(2-methylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;ethane
CID 145283629
2-ethyl-1-(2-methylphenyl)spiro[2H-pyrrolo[2,3-b]pyridine-3,2'-adamantane]
CID 137458212
8,9-diethyl-8,9,11-trimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123524781
8,8-diethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123254423
10,10-dimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 144782319
8,8-diethyl-10-methyl-12-(2-methylphenyl)-1,12,17-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13(18),14,16-hexaene
CID 123413354
8,8,9-triethyl-9-methyl-11-propan-2-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123482933
11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123389102
2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
CID 144714038
(10R)-8-fluoro-8,9,9-trimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 144724858
5-tert-butyl-8,8,9-triethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 123961615
8,9-diethyl-8-methyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123285328

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The IUPAC name of ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (CID 144936213) is ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.
What is the SMILES notation for ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The canonical SMILES for ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is CC.CC.CCC12CC1(C)C1N(c3ccccc3C)c3nccnc3N1c1ccccc12.
What is the InChIKey of ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The InChIKey is JREOEKXCPVNTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4.2C2H6/c1-4-24-15-23(24,3)22-27(18-11-7-5-9-16(18)2)20-21(26-14-13-25-20)28(22)19-12-8-6-10-17(19)24;2*1-2/h5-14,22H,4,15H2,1-3H3;2*1-2H3.
What are the key properties of ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene has a molecular weight of 428.62 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is sourced from PubChem (CID 144936213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).