ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C78H103NOS — CID 158758490

IUPACethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESC.CC.CC.CC.CC.CC(C)C1c2ccccc2CCc2ccccc21.CC(C)C1c2ccccc2CNc2ccccc21.CC(C)C1c2ccccc2COc2ccccc21.CC(C)C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H20.C17H19N.C17H18O.C17H18S.4C2H6.CH4/c1-13(2)18-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)18;3*1-12(2)17-14-8-4-3-7-13(14)11-18-16-10-6-5-9-15(16)17;4*1-2;/h3-10,13,18H,11-12H2,1-2H3;3-10,12,17-18H,11H2,1-2H3;2*3-10,12,17H,11H2,1-2H3;4*1-2H3;1H4
InChIKeyIOJGVKAKRLFMJY-UHFFFAOYSA-N
MW1102.75 g/mol
LogP23.16
Rot. Bonds4

About ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 158758490) has the molecular formula C78H103NOS and a molecular weight of 1102.75 g/mol. Its IUPAC name is ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound Nameethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID158758490
Molecular FormulaC78H103NOS
Molecular Weight1102.75 g/mol
Exact Mass1101.78
IUPAC Nameethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESC.CC.CC.CC.CC.CC(C)C1c2ccccc2CCc2ccccc21.CC(C)C1c2ccccc2CNc2ccccc21.CC(C)C1c2ccccc2COc2ccccc21.CC(C)C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H20.C17H19N.C17H18O.C17H18S.4C2H6.CH4/c1-13(2)18-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)18;3*1-12(2)17-14-8-4-3-7-13(14)11-18-16-10-6-5-9-15(16)17;4*1-2;/h3-10,13,18H,11-12H2,1-2H3;3-10,12,17-18H,11H2,1-2H3;2*3-10,12,17H,11H2,1-2H3;4*1-2H3;1H4
InChIKeyIOJGVKAKRLFMJY-UHFFFAOYSA-N
XLogP23.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.75
LogP ≤ 523.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 158758490) is ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is C.CC.CC.CC.CC.CC(C)C1c2ccccc2CCc2ccccc21.CC(C)C1c2ccccc2CNc2ccccc21.CC(C)C1c2ccccc2COc2ccccc21.CC(C)C1c2ccccc2CSc2ccccc21.
What is the InChIKey of ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is IOJGVKAKRLFMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20.C17H19N.C17H18O.C17H18S.4C2H6.CH4/c1-13(2)18-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)18;3*1-12(2)17-14-8-4-3-7-13(14)11-18-16-10-6-5-9-15(16)17;4*1-2;/h3-10,13,18H,11-12H2,1-2H3;3-10,12,17-18H,11H2,1-2H3;2*3-10,12,17H,11H2,1-2H3;4*1-2H3;1H4.
What are the key properties of ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 1102.75 g/mol, XLogP of 23.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;11-propan-2-yl-6,11-dihydro-5H-benzo[c][1]benzazepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine;11-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine;2-propan-2-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 158758490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).