9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene

C46H71N3S — CID 129125732

IUPAC9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene
SMILESC1=CC(N2C3C=CC4C5CCCCC5SC4C3C3CCCCC32)CCC1C1NCCC(C2=CCCC(C3CCC(C4CCCCC4)CC3)C2)N1
InChIInChI=1S/C46H71N3S/c1-2-9-30(10-3-1)31-17-19-32(20-18-31)34-11-8-12-35(29-34)40-27-28-47-46(48-40)33-21-23-36(24-22-33)49-41-15-6-4-14-39(41)44-42(49)26-25-38-37-13-5-7-16-43(37)50-45(38)44/h12,21,23,25-26,30-34,36-48H,1-11,13-20,22,24,27-29H2
InChIKeyIDXNHNJGWNJYCV-UHFFFAOYSA-N
MW698.16 g/mol
LogP10.43
Rot. Bonds5

About 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene

9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene (PubChem CID 129125732) has the molecular formula C46H71N3S and a molecular weight of 698.16 g/mol. Its IUPAC name is 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene.

Molecular Properties

Compound Name9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene
PubChem CID129125732
Molecular FormulaC46H71N3S
Molecular Weight698.16 g/mol
Exact Mass697.54
IUPAC Name9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene
SMILESC1=CC(N2C3C=CC4C5CCCCC5SC4C3C3CCCCC32)CCC1C1NCCC(C2=CCCC(C3CCC(C4CCCCC4)CC3)C2)N1
InChIInChI=1S/C46H71N3S/c1-2-9-30(10-3-1)31-17-19-32(20-18-31)34-11-8-12-35(29-34)40-27-28-47-46(48-40)33-21-23-36(24-22-33)49-41-15-6-4-14-39(41)44-42(49)26-25-38-37-13-5-7-16-43(37)50-45(38)44/h12,21,23,25-26,30-34,36-48H,1-11,13-20,22,24,27-29H2
InChIKeyIDXNHNJGWNJYCV-UHFFFAOYSA-N
XLogP10.43
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.16
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene?
The IUPAC name of 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene (CID 129125732) is 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene.
What is the SMILES notation for 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene?
The canonical SMILES for 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene is C1=CC(N2C3C=CC4C5CCCCC5SC4C3C3CCCCC32)CCC1C1NCCC(C2=CCCC(C3CCC(C4CCCCC4)CC3)C2)N1.
What is the InChIKey of 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene?
The InChIKey is IDXNHNJGWNJYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H71N3S/c1-2-9-30(10-3-1)31-17-19-32(20-18-31)34-11-8-12-35(29-34)40-27-28-47-46(48-40)33-21-23-36(24-22-33)49-41-15-6-4-14-39(41)44-42(49)26-25-38-37-13-5-7-16-43(37)50-45(38)44/h12,21,23,25-26,30-34,36-48H,1-11,13-20,22,24,27-29H2.
What are the key properties of 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene?
9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene has a molecular weight of 698.16 g/mol, XLogP of 10.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[5-(4-cyclohexylcyclohexyl)cyclohexen-1-yl]-1,3-diazinan-2-yl]cyclohex-2-en-1-yl]-20-thia-9-azapentacyclo[11.7.0.02,10.03,8.014,19]icos-11-ene is sourced from PubChem (CID 129125732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).