ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one

C31H45NO — CID 144648446

IUPACethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one
SMILESC=C.CC.CC.CCC1(C)c2cccc3c(C)cn4c5c(c(=O)c1c4c23)C(C)(C)CC5(C)C
InChIInChI=1S/C25H29NO.2C2H6.C2H4/c1-8-25(7)16-11-9-10-15-14(2)12-26-20(17(15)16)18(25)21(27)19-22(26)24(5,6)13-23(19,3)4;3*1-2/h9-12H,8,13H2,1-7H3;2*1-2H3;1-2H2
InChIKeyOPWKALCDYYPDOW-UHFFFAOYSA-N
MW447.71 g/mol
LogP8.60
Rot. Bonds1

About ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one

ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one (PubChem CID 144648446) has the molecular formula C31H45NO and a molecular weight of 447.71 g/mol. Its IUPAC name is ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one.

Molecular Properties

Compound Nameethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one
PubChem CID144648446
Molecular FormulaC31H45NO
Molecular Weight447.71 g/mol
Exact Mass447.35
IUPAC Nameethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one
SMILESC=C.CC.CC.CCC1(C)c2cccc3c(C)cn4c5c(c(=O)c1c4c23)C(C)(C)CC5(C)C
InChIInChI=1S/C25H29NO.2C2H6.C2H4/c1-8-25(7)16-11-9-10-15-14(2)12-26-20(17(15)16)18(25)21(27)19-22(26)24(5,6)13-23(19,3)4;3*1-2/h9-12H,8,13H2,1-7H3;2*1-2H3;1-2H2
InChIKeyOPWKALCDYYPDOW-UHFFFAOYSA-N
XLogP8.60
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one?
The IUPAC name of ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one (CID 144648446) is ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one.
What is the SMILES notation for ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one?
The canonical SMILES for ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one is C=C.CC.CC.CCC1(C)c2cccc3c(C)cn4c5c(c(=O)c1c4c23)C(C)(C)CC5(C)C.
What is the InChIKey of ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one?
The InChIKey is OPWKALCDYYPDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO.2C2H6.C2H4/c1-8-25(7)16-11-9-10-15-14(2)12-26-20(17(15)16)18(25)21(27)19-22(26)24(5,6)13-23(19,3)4;3*1-2/h9-12H,8,13H2,1-7H3;2*1-2H3;1-2H2.
What are the key properties of ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one?
ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one has a molecular weight of 447.71 g/mol, XLogP of 8.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;18-ethyl-4,4,6,6,10,18-hexamethyl-8-azapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),3(7),9,11(16),12,14-hexaen-2-one is sourced from PubChem (CID 144648446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).