1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine

C43H58N2O — CID 130349570

IUPAC1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine
SMILESCC1(C)C2=C(CCCC2)C2CCC(C3CC=C(C4CC(C5=CCCC=C5)NN4CC4=CC5OC6CCC=CC6C5C=C4)CC3)CC21
InChIInChI=1S/C43H58N2O/c1-43(2)37-14-8-6-12-33(37)34-23-21-32(25-38(34)43)29-17-19-31(20-18-29)40-26-39(30-10-4-3-5-11-30)44-45(40)27-28-16-22-36-35-13-7-9-15-41(35)46-42(36)24-28/h4,7,10-11,13,16,19,22,24,29,32,34-36,38-42,44H,3,5-6,8-9,12,14-15,17-18,20-21,23,25-27H2,1-2H3
InChIKeyLQPNIOHEJSYGKB-UHFFFAOYSA-N
MW618.95 g/mol
LogP9.73
Rot. Bonds5

About 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine

1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine (PubChem CID 130349570) has the molecular formula C43H58N2O and a molecular weight of 618.95 g/mol. Its IUPAC name is 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine.

Molecular Properties

Compound Name1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine
PubChem CID130349570
Molecular FormulaC43H58N2O
Molecular Weight618.95 g/mol
Exact Mass618.45
IUPAC Name1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine
SMILESCC1(C)C2=C(CCCC2)C2CCC(C3CC=C(C4CC(C5=CCCC=C5)NN4CC4=CC5OC6CCC=CC6C5C=C4)CC3)CC21
InChIInChI=1S/C43H58N2O/c1-43(2)37-14-8-6-12-33(37)34-23-21-32(25-38(34)43)29-17-19-31(20-18-29)40-26-39(30-10-4-3-5-11-30)44-45(40)27-28-16-22-36-35-13-7-9-15-41(35)46-42(36)24-28/h4,7,10-11,13,16,19,22,24,29,32,34-36,38-42,44H,3,5-6,8-9,12,14-15,17-18,20-21,23,25-27H2,1-2H3
InChIKeyLQPNIOHEJSYGKB-UHFFFAOYSA-N
XLogP9.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.95
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine with MolForge

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Related Compounds

N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-4b,5,8,8a-tetrahydrofluoren-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,4a,5,6,7,8,9a-octahydrocarbazol-3-amine
CID 139297214
N-(4a,5a,6,7,8,9,9a,9b-octahydrodibenzofuran-1-yl)-9-cyclohexa-1,5-dien-1-yl-N-(9,9-dimethyl-4b,5,8,8a-tetrahydrofluoren-3-yl)-3,4,4a,5,6,7,8,9a-octahydrocarbazol-3-amine
CID 139297211
7-[9-[3-(cyclohexen-1-yl)-5-cyclohex-3-en-1-ylcyclohexen-1-yl]-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-2-yl]-9-cyclohexyl-1,2,4a,7,8,9a-hexahydrocarbazole
CID 134390437
6-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-amine
CID 88997048
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-(1-methylcyclohexyl)-9-phenyl-N-(3,4,6,7-tetrahydrodibenzothiophen-4-yl)-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-3-amine
CID 166957262
3-[4-(4,4a,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-2-(4-cyclohexylcyclohex-3-en-1-yl)-3-methyl-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-[5-(1,2,3,5a,8,9,9a,9b-octahydrodibenzothiophen-2-yl)-1,2,3,4,5a,6,7,7a,12a,12b-decahydroindolo[3,2-c]carbazol-12-yl]cyclohexen-1-amine
CID 139304253
ethane;7-oxabicyclo[4.1.0]hept-2-ene
CID 90871260
7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene
CID 70994246
3-cyclohexa-1,5-dien-1-yl-9-[9-[4-[(3R)-3-methyl-4-phenylcyclohexyl]-6-phenyl-1,3,5-triazinan-2-yl]-4a,5a,9a,9b-tetrahydrodibenzofuran-2-yl]-3,4,4a,9a-tetrahydrocarbazole
CID 174026838
4-[4-[4-(5-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-2-phenyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalene-1-carbonitrile
CID 139525877
(3aR,4S,8bS)-4-methyl-4-phenyl-2,3,3a,5,6,7,8,8b-octahydro-1H-cyclopenta[a]indene
CID 11779999
N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-9-cyclohexa-1,5-dien-1-yl-N-spiro[2,3,4b,8a-tetrahydrofluorene-9,1'-cyclopentane]-2-yl-3,4,5,6,7,8-hexahydrocarbazol-3-amine
CID 139297511

Frequently Asked Questions

What is the IUPAC name of 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine?
The IUPAC name of 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine (CID 130349570) is 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine.
What is the SMILES notation for 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine?
The canonical SMILES for 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine is CC1(C)C2=C(CCCC2)C2CCC(C3CC=C(C4CC(C5=CCCC=C5)NN4CC4=CC5OC6CCC=CC6C5C=C4)CC3)CC21.
What is the InChIKey of 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine?
The InChIKey is LQPNIOHEJSYGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N2O/c1-43(2)37-14-8-6-12-33(37)34-23-21-32(25-38(34)43)29-17-19-31(20-18-29)40-26-39(30-10-4-3-5-11-30)44-45(40)27-28-16-22-36-35-13-7-9-15-41(35)46-42(36)24-28/h4,7,10-11,13,16,19,22,24,29,32,34-36,38-42,44H,3,5-6,8-9,12,14-15,17-18,20-21,23,25-27H2,1-2H3.
What are the key properties of 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine?
1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine has a molecular weight of 618.95 g/mol, XLogP of 9.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-3-ylmethyl)-3-cyclohexa-1,5-dien-1-yl-5-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,9a-decahydrofluoren-2-yl)cyclohexen-1-yl]pyrazolidine is sourced from PubChem (CID 130349570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).