(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran

C62H52Cl4O2 — CID 139121288

IUPAC(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran
SMILESClc1ccc(C[C@@]23Cc4ccc(Cl)cc4C[C@@H]2OC(c2ccccc2)(c2ccccc2)C3)cc1.Clc1ccc(C[C@]23Cc4ccc(Cl)cc4C[C@H]2OC(c2ccccc2)(c2ccccc2)C3)cc1
InChIInChI=1S/2C31H26Cl2O/c2*32-27-14-11-22(12-15-27)19-30-20-23-13-16-28(33)17-24(23)18-29(30)34-31(21-30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h2*1-17,29H,18-21H2/t2*29-,30-/m10/s1
InChIKeyHQLBABCJBQTHIR-PNXGUBPUSA-N
MW970.91 g/mol
LogP16.11
Rot. Bonds8

About (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran

(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran (PubChem CID 139121288) has the molecular formula C62H52Cl4O2 and a molecular weight of 970.91 g/mol. Its IUPAC name is (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran.

Molecular Properties

Compound Name(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran
PubChem CID139121288
Molecular FormulaC62H52Cl4O2
Molecular Weight970.91 g/mol
Exact Mass968.27
IUPAC Name(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran
SMILESClc1ccc(C[C@@]23Cc4ccc(Cl)cc4C[C@@H]2OC(c2ccccc2)(c2ccccc2)C3)cc1.Clc1ccc(C[C@]23Cc4ccc(Cl)cc4C[C@H]2OC(c2ccccc2)(c2ccccc2)C3)cc1
InChIInChI=1S/2C31H26Cl2O/c2*32-27-14-11-22(12-15-27)19-30-20-23-13-16-28(33)17-24(23)18-29(30)34-31(21-30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h2*1-17,29H,18-21H2/t2*29-,30-/m10/s1
InChIKeyHQLBABCJBQTHIR-PNXGUBPUSA-N
XLogP16.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.91
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran with MolForge

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Related Compounds

(1R,8S,9S)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102001412
(1R,8S,9R)-9-(4-chlorophenyl)-9-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102001416
(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran
CID 139121289
(3R,3aS,9bR)-8-chloro-3-phenyl-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one
CID 168333547
(1R,8S,9R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 10960907
(1R,8S,9S,10R)-9-(4-chlorophenyl)-10-fluoro-1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 11048202
2-Chloro-9,10-dimethoxy-9,10-diphenylanthracene
CID 314129
9,30,34-Trichloro-12,21-diethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6(11),7,9,14,17(31),18,20(32),22,24,26,28-hexadecaene
CID 22239529
3-Chloro-1,8-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene
CID 86208864
6-Chloro-29-oxaheptacyclo[20.6.1.02,21.03,8.09,14.015,20.023,28]nonacosa-2(21),3(8),4,6,9,11,13,15,17,19,23,25,27-tridecaene
CID 156054386
20-Chloro-4,4,11,11-tetramethyl-23-oxahexacyclo[14.6.1.02,15.03,12.05,10.017,22]tricosa-2(15),3(12),5,7,9,13,17(22),18,20-nonaene
CID 156054465
8-chloro-3-prop-2-enyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene;3-ethyl-8-fluoro-7-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-2,3,3a,4,5,9b-hexahydrobenzo[g][1]benzofuran;4-ethyl-2-fluoro-1-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-4-(4-propylcyclohexyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene;1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene;3-propyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene;1,2,3-trifluoro-5-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158569072

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran?
The IUPAC name of (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran (CID 139121288) is (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran.
What is the SMILES notation for (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran?
The canonical SMILES for (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran is Clc1ccc(C[C@@]23Cc4ccc(Cl)cc4C[C@@H]2OC(c2ccccc2)(c2ccccc2)C3)cc1.Clc1ccc(C[C@]23Cc4ccc(Cl)cc4C[C@H]2OC(c2ccccc2)(c2ccccc2)C3)cc1.
What is the InChIKey of (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran?
The InChIKey is HQLBABCJBQTHIR-PNXGUBPUSA-N. The full InChI is InChI=1S/2C31H26Cl2O/c2*32-27-14-11-22(12-15-27)19-30-20-23-13-16-28(33)17-24(23)18-29(30)34-31(21-30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h2*1-17,29H,18-21H2/t2*29-,30-/m10/s1.
What are the key properties of (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran?
(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran has a molecular weight of 970.91 g/mol, XLogP of 16.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran;(3aS,9aS)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran is sourced from PubChem (CID 139121288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).