1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

C183H237Fe2N2O6P5 — CID 162269423

IUPAC1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
SMILESC.C.C.C.C1CCCC1.C1CCCC1.COC1CCCC12CCCC2OC.CP(c1ccccc1)c1ccccc1.Cc1cc(C)cc(C(c2cc(C)cc(C)c2)c2ccccc2C2CCCC2C(C)P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)C(C)C2CCCC2P(c2ccco2)c2ccco2)c1.Cc1cc2ccc1CCc1ccc(cc1)CC2.Cc1ccc2c(c1-c1c(P(c3ccccc3)c3ccccc3)ccc3c1OCCN3C)OCCN2C.Cc1cccc(C)c1-c1c(C)cccc1C.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2]
InChIInChI=1S/C46H53P.C31H31N2O2P.C31H36O2P2.C17H18.C16H18.C13H13P.C11H20O2.2C5H10.4CH4.4CH3.2Fe/c1-29-17-30(2)22-38(21-29)46(39-23-31(3)18-32(4)24-39)45-14-11-10-13-44(45)43-16-12-15-42(43)37(9)47(40-25-33(5)19-34(6)26-40)41-27-35(7)20-36(8)28-41;1-22-14-15-25-30(34-20-18-32(25)2)28(22)29-27(17-16-26-31(29)35-21-19-33(26)3)36(23-10-6-4-7-11-23)24-12-8-5-9-13-24;1-21-15-22(2)18-26(17-21)34(27-19-23(3)16-24(4)20-27)25(5)28-9-6-10-29(28)35(30-11-7-13-32-30)31-12-8-14-33-31;1-13-12-16-7-6-14-2-4-15(5-3-14)8-10-17(13)11-9-16;1-11-7-5-8-12(2)15(11)16-13(3)9-6-10-14(16)4;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-12-9-5-3-7-11(9)8-4-6-10(11)13-2;2*1-2-4-5-3-1;;;;;;;;;;/h10-11,13-14,17-28,37,42-43,46H,12,15-16H2,1-9H3;4-17H,18-21H2,1-3H3;7-8,11-20,25,28-29H,6,9-10H2,1-5H3;2-5,9,11-12H,6-8,10H2,1H3;5-10H,1-4H3;2-11H,1H3;9-10H,3-8H2,1-2H3;2*1-5H2;4*1H4;4*1H3;;/q;;;;;;;;;;;;;4*-1;2*+2
InChIKeyRQHNWDVXGSASIT-UHFFFAOYSA-N
MW2827.48 g/mol
LogP45.87
Rot. Bonds24

About 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (PubChem CID 162269423) has the molecular formula C183H237Fe2N2O6P5 and a molecular weight of 2827.48 g/mol. Its IUPAC name is 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.

Molecular Properties

Compound Name1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
PubChem CID162269423
Molecular FormulaC183H237Fe2N2O6P5
Molecular Weight2827.48 g/mol
Exact Mass2825.57
IUPAC Name1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
SMILESC.C.C.C.C1CCCC1.C1CCCC1.COC1CCCC12CCCC2OC.CP(c1ccccc1)c1ccccc1.Cc1cc(C)cc(C(c2cc(C)cc(C)c2)c2ccccc2C2CCCC2C(C)P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)C(C)C2CCCC2P(c2ccco2)c2ccco2)c1.Cc1cc2ccc1CCc1ccc(cc1)CC2.Cc1ccc2c(c1-c1c(P(c3ccccc3)c3ccccc3)ccc3c1OCCN3C)OCCN2C.Cc1cccc(C)c1-c1c(C)cccc1C.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2]
InChIInChI=1S/C46H53P.C31H31N2O2P.C31H36O2P2.C17H18.C16H18.C13H13P.C11H20O2.2C5H10.4CH4.4CH3.2Fe/c1-29-17-30(2)22-38(21-29)46(39-23-31(3)18-32(4)24-39)45-14-11-10-13-44(45)43-16-12-15-42(43)37(9)47(40-25-33(5)19-34(6)26-40)41-27-35(7)20-36(8)28-41;1-22-14-15-25-30(34-20-18-32(25)2)28(22)29-27(17-16-26-31(29)35-21-19-33(26)3)36(23-10-6-4-7-11-23)24-12-8-5-9-13-24;1-21-15-22(2)18-26(17-21)34(27-19-23(3)16-24(4)20-27)25(5)28-9-6-10-29(28)35(30-11-7-13-32-30)31-12-8-14-33-31;1-13-12-16-7-6-14-2-4-15(5-3-14)8-10-17(13)11-9-16;1-11-7-5-8-12(2)15(11)16-13(3)9-6-10-14(16)4;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-12-9-5-3-7-11(9)8-4-6-10(11)13-2;2*1-2-4-5-3-1;;;;;;;;;;/h10-11,13-14,17-28,37,42-43,46H,12,15-16H2,1-9H3;4-17H,18-21H2,1-3H3;7-8,11-20,25,28-29H,6,9-10H2,1-5H3;2-5,9,11-12H,6-8,10H2,1H3;5-10H,1-4H3;2-11H,1H3;9-10H,3-8H2,1-2H3;2*1-5H2;4*1H4;4*1H3;;/q;;;;;;;;;;;;;4*-1;2*+2
InChIKeyRQHNWDVXGSASIT-UHFFFAOYSA-N
XLogP45.87
TPSA69.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms198
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002827.48
LogP ≤ 545.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
The IUPAC name of 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (CID 162269423) is 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.
What is the SMILES notation for 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
The canonical SMILES for 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is C.C.C.C.C1CCCC1.C1CCCC1.COC1CCCC12CCCC2OC.CP(c1ccccc1)c1ccccc1.Cc1cc(C)cc(C(c2cc(C)cc(C)c2)c2ccccc2C2CCCC2C(C)P(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)c1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)C(C)C2CCCC2P(c2ccco2)c2ccco2)c1.Cc1cc2ccc1CCc1ccc(cc1)CC2.Cc1ccc2c(c1-c1c(P(c3ccccc3)c3ccccc3)ccc3c1OCCN3C)OCCN2C.Cc1cccc(C)c1-c1c(C)cccc1C.[CH3-].[CH3-].[CH3-].[CH3-].[Fe+2].[Fe+2].
What is the InChIKey of 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
The InChIKey is RQHNWDVXGSASIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53P.C31H31N2O2P.C31H36O2P2.C17H18.C16H18.C13H13P.C11H20O2.2C5H10.4CH4.4CH3.2Fe/c1-29-17-30(2)22-38(21-29)46(39-23-31(3)18-32(4)24-39)45-14-11-10-13-44(45)43-16-12-15-42(43)37(9)47(40-25-33(5)19-34(6)26-40)41-27-35(7)20-36(8)28-41;1-22-14-15-25-30(34-20-18-32(25)2)28(22)29-27(17-16-26-31(29)35-21-19-33(26)3)36(23-10-6-4-7-11-23)24-12-8-5-9-13-24;1-21-15-22(2)18-26(17-21)34(27-19-23(3)16-24(4)20-27)25(5)28-9-6-10-29(28)35(30-11-7-13-32-30)31-12-8-14-33-31;1-13-12-16-7-6-14-2-4-15(5-3-14)8-10-17(13)11-9-16;1-11-7-5-8-12(2)15(11)16-13(3)9-6-10-14(16)4;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-12-9-5-3-7-11(9)8-4-6-10(11)13-2;2*1-2-4-5-3-1;;;;;;;;;;/h10-11,13-14,17-28,37,42-43,46H,12,15-16H2,1-9H3;4-17H,18-21H2,1-3H3;7-8,11-20,25,28-29H,6,9-10H2,1-5H3;2-5,9,11-12H,6-8,10H2,1H3;5-10H,1-4H3;2-11H,1H3;9-10H,3-8H2,1-2H3;2*1-5H2;4*1H4;4*1H3;;/q;;;;;;;;;;;;;4*-1;2*+2.
What are the key properties of 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?
1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene has a molecular weight of 2827.48 g/mol, XLogP of 45.87, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[bis(3,5-dimethylphenyl)methyl]phenyl]cyclopentyl]ethyl-bis(3,5-dimethylphenyl)phosphane;[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(furan-2-yl)phosphane;carbanide;bis(cyclopentane);4,9-dimethoxyspiro[4.4]nonane;[8-(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-8-yl)-4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]-diphenylphosphane;2-(2,6-dimethylphenyl)-1,3-dimethylbenzene;bis(iron(2+));methane;methyl(diphenyl)phosphane;5-methyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is sourced from PubChem (CID 162269423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).