1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine

C27H38Cl6FNO — CID 161290874

IUPAC1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine
SMILESCNCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12.ClCl.ClCl.ClCl.Oc1ccc(F)cc1
InChIInChI=1S/C21H33N.C6H5FO.3Cl2/c1-15(2)16-7-9-18-17(13-16)8-10-19-20(3,14-22-5)11-6-12-21(18,19)4;7-5-1-3-6(8)4-2-5;3*1-2/h7,9,13,15,19,22H,6,8,10-12,14H2,1-5H3;1-4,8H;;;
InChIKeyVGICAMQOIAHNEG-UHFFFAOYSA-N
MW624.32 g/mol
LogP10.71
Rot. Bonds3

About 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine

1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine (PubChem CID 161290874) has the molecular formula C27H38Cl6FNO and a molecular weight of 624.32 g/mol. Its IUPAC name is 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine.

Molecular Properties

Compound Name1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine
PubChem CID161290874
Molecular FormulaC27H38Cl6FNO
Molecular Weight624.32 g/mol
Exact Mass621.11
IUPAC Name1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine
SMILESCNCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12.ClCl.ClCl.ClCl.Oc1ccc(F)cc1
InChIInChI=1S/C21H33N.C6H5FO.3Cl2/c1-15(2)16-7-9-18-17(13-16)8-10-19-20(3,14-22-5)11-6-12-21(18,19)4;7-5-1-3-6(8)4-2-5;3*1-2/h7,9,13,15,19,22H,6,8,10-12,14H2,1-5H3;1-4,8H;;;
InChIKeyVGICAMQOIAHNEG-UHFFFAOYSA-N
XLogP10.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.32
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine?
The IUPAC name of 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine (CID 161290874) is 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine.
What is the SMILES notation for 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine?
The canonical SMILES for 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine is CNCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12.ClCl.ClCl.ClCl.Oc1ccc(F)cc1.
What is the InChIKey of 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine?
The InChIKey is VGICAMQOIAHNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N.C6H5FO.3Cl2/c1-15(2)16-7-9-18-17(13-16)8-10-19-20(3,14-22-5)11-6-12-21(18,19)4;7-5-1-3-6(8)4-2-5;3*1-2/h7,9,13,15,19,22H,6,8,10-12,14H2,1-5H3;1-4,8H;;;.
What are the key properties of 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine?
1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine has a molecular weight of 624.32 g/mol, XLogP of 10.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-N-methylmethanamine;4-fluorophenol;molecular chlorine is sourced from PubChem (CID 161290874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).