2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol

C39H45NO2 — CID 67609151

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol
SMILESCOc1cc2c(O)cc3c(c2cc1N1CCC2CCCCC2C1)-c1ccc(-c2ccc(C(C)(C)C)cc2)cc1C3(C)C
InChIInChI=1S/C39H45NO2/c1-38(2,3)28-14-11-25(12-15-28)26-13-16-29-32(19-26)39(4,5)33-22-35(41)30-21-36(42-6)34(20-31(30)37(29)33)40-18-17-24-9-7-8-10-27(24)23-40/h11-16,19-22,24,27,41H,7-10,17-18,23H2,1-6H3
InChIKeyLJFUSPOQPAUXNO-UHFFFAOYSA-N
MW559.79 g/mol
LogP9.84
Rot. Bonds3

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol (PubChem CID 67609151) has the molecular formula C39H45NO2 and a molecular weight of 559.79 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol
PubChem CID67609151
Molecular FormulaC39H45NO2
Molecular Weight559.79 g/mol
Exact Mass559.35
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol
SMILESCOc1cc2c(O)cc3c(c2cc1N1CCC2CCCCC2C1)-c1ccc(-c2ccc(C(C)(C)C)cc2)cc1C3(C)C
InChIInChI=1S/C39H45NO2/c1-38(2,3)28-14-11-25(12-15-28)26-13-16-29-32(19-26)39(4,5)33-22-35(41)30-21-36(42-6)34(20-31(30)37(29)33)40-18-17-24-9-7-8-10-27(24)23-40/h11-16,19-22,24,27,41H,7-10,17-18,23H2,1-6H3
InChIKeyLJFUSPOQPAUXNO-UHFFFAOYSA-N
XLogP9.84
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.79
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol with MolForge

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Related Compounds

7,7-bis(2-ethoxyethyl)-3-methoxy-9-phenyl-2-piperidin-1-ylbenzo[c]fluoren-5-ol
CID 170010702
2,3,4-trimethoxy-7,7-dimethyl-9-phenylbenzo[c]fluoren-5-ol
CID 67972181
2,3-dimethoxy-1',1',5',5'-tetramethyl-9-phenylspiro[benzo[c]fluorene-7,3'-cyclohexane]-5-ol
CID 161242797
2,7-ditert-butyl-4-[4-[4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]phenyl]phenyl]-9,9-dimethylfluorene
CID 58986985
7-butyl-3-methoxy-2-morpholin-4-ylbenzo[c]fluorene-5,7-diol
CID 68841390
2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89206484
2-tert-butyl-7-[4-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58881044
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-methylphenyl)phenyl]fluorene
CID 58986962
5-[10-(4-tert-butylphenyl)anthracen-9-yl]-7,7-dimethylbenzo[c]fluorene
CID 123566390
4-[10-methoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-11-piperidin-1-yl-18-[2-(trifluoromethyl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenol
CID 122579386
2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol
CID 67171977
1-[4-[7-[2,3-bis(4-tert-butylphenyl)indol-1-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2,3-bis(4-tert-butylphenyl)indole
CID 138579773

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol (CID 67609151) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol is COc1cc2c(O)cc3c(c2cc1N1CCC2CCCCC2C1)-c1ccc(-c2ccc(C(C)(C)C)cc2)cc1C3(C)C.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol?
The InChIKey is LJFUSPOQPAUXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO2/c1-38(2,3)28-14-11-25(12-15-28)26-13-16-29-32(19-26)39(4,5)33-22-35(41)30-21-36(42-6)34(20-31(30)37(29)33)40-18-17-24-9-7-8-10-27(24)23-40/h11-16,19-22,24,27,41H,7-10,17-18,23H2,1-6H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol has a molecular weight of 559.79 g/mol, XLogP of 9.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-(4-tert-butylphenyl)-3-methoxy-7,7-dimethylbenzo[c]fluoren-5-ol is sourced from PubChem (CID 67609151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).