(2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol

C106H106F2N4O — CID 158902643

IUPAC(2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol
SMILESCC(c1ccccc1)(c1ccccc1)c1cc2ccccc2c2c1CNCc1c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc3c1-2.Cc1cc(C)cc(C(c2cc(C)cc(C)c2)[C@H]2CCCN2)c1.Cc1ccc(C(c2ccc(C)cc2)[C@H]2CCCN2)cc1.Fc1ccc(C(c2ccc(F)cc2)[C@H]2CCCN2)cc1
InChIInChI=1S/C49H39NO.C21H27N.C19H23N.C17H17F2N/c1-48(36-20-6-2-7-21-36,37-22-8-3-9-23-37)44-30-34-18-14-16-28-40(34)46-42(44)32-50-33-43-45(31-35-19-15-17-29-41(35)47(43)46)49(51,38-24-10-4-11-25-38)39-26-12-5-13-27-39;1-14-8-15(2)11-18(10-14)21(20-6-5-7-22-20)19-12-16(3)9-17(4)13-19;1-14-5-9-16(10-6-14)19(18-4-3-13-20-18)17-11-7-15(2)8-12-17;18-14-7-3-12(4-8-14)17(16-2-1-11-20-16)13-5-9-15(19)10-6-13/h2-31,50-51H,32-33H2,1H3;8-13,20-22H,5-7H2,1-4H3;5-12,18-20H,3-4,13H2,1-2H3;3-10,16-17,20H,1-2,11H2/t;20-;18-;16-/m.111/s1
InChIKeyJFQHMRONDJIJBZ-WNUNWNFXSA-N
MW1490.04 g/mol
LogP23.74
Rot. Bonds15

About (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol

(2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol (PubChem CID 158902643) has the molecular formula C106H106F2N4O and a molecular weight of 1490.04 g/mol. Its IUPAC name is (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol.

Molecular Properties

Compound Name(2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol
PubChem CID158902643
Molecular FormulaC106H106F2N4O
Molecular Weight1490.04 g/mol
Exact Mass1488.83
IUPAC Name(2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol
SMILESCC(c1ccccc1)(c1ccccc1)c1cc2ccccc2c2c1CNCc1c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc3c1-2.Cc1cc(C)cc(C(c2cc(C)cc(C)c2)[C@H]2CCCN2)c1.Cc1ccc(C(c2ccc(C)cc2)[C@H]2CCCN2)cc1.Fc1ccc(C(c2ccc(F)cc2)[C@H]2CCCN2)cc1
InChIInChI=1S/C49H39NO.C21H27N.C19H23N.C17H17F2N/c1-48(36-20-6-2-7-21-36,37-22-8-3-9-23-37)44-30-34-18-14-16-28-40(34)46-42(44)32-50-33-43-45(31-35-19-15-17-29-41(35)47(43)46)49(51,38-24-10-4-11-25-38)39-26-12-5-13-27-39;1-14-8-15(2)11-18(10-14)21(20-6-5-7-22-20)19-12-16(3)9-17(4)13-19;1-14-5-9-16(10-6-14)19(18-4-3-13-20-18)17-11-7-15(2)8-12-17;18-14-7-3-12(4-8-14)17(16-2-1-11-20-16)13-5-9-15(19)10-6-13/h2-31,50-51H,32-33H2,1H3;8-13,20-22H,5-7H2,1-4H3;5-12,18-20H,3-4,13H2,1-2H3;3-10,16-17,20H,1-2,11H2/t;20-;18-;16-/m.111/s1
InChIKeyJFQHMRONDJIJBZ-WNUNWNFXSA-N
XLogP23.74
TPSA68.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001490.04
LogP ≤ 523.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol?
The IUPAC name of (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol (CID 158902643) is (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol.
What is the SMILES notation for (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol?
The canonical SMILES for (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol is CC(c1ccccc1)(c1ccccc1)c1cc2ccccc2c2c1CNCc1c(C(O)(c3ccccc3)c3ccccc3)cc3ccccc3c1-2.Cc1cc(C)cc(C(c2cc(C)cc(C)c2)[C@H]2CCCN2)c1.Cc1ccc(C(c2ccc(C)cc2)[C@H]2CCCN2)cc1.Fc1ccc(C(c2ccc(F)cc2)[C@H]2CCCN2)cc1.
What is the InChIKey of (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol?
The InChIKey is JFQHMRONDJIJBZ-WNUNWNFXSA-N. The full InChI is InChI=1S/C49H39NO.C21H27N.C19H23N.C17H17F2N/c1-48(36-20-6-2-7-21-36,37-22-8-3-9-23-37)44-30-34-18-14-16-28-40(34)46-42(44)32-50-33-43-45(31-35-19-15-17-29-41(35)47(43)46)49(51,38-24-10-4-11-25-38)39-26-12-5-13-27-39;1-14-8-15(2)11-18(10-14)21(20-6-5-7-22-20)19-12-16(3)9-17(4)13-19;1-14-5-9-16(10-6-14)19(18-4-3-13-20-18)17-11-7-15(2)8-12-17;18-14-7-3-12(4-8-14)17(16-2-1-11-20-16)13-5-9-15(19)10-6-13/h2-31,50-51H,32-33H2,1H3;8-13,20-22H,5-7H2,1-4H3;5-12,18-20H,3-4,13H2,1-2H3;3-10,16-17,20H,1-2,11H2/t;20-;18-;16-/m.111/s1.
What are the key properties of (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol?
(2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol has a molecular weight of 1490.04 g/mol, XLogP of 23.74, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[bis(3,5-dimethylphenyl)methyl]pyrrolidine;(2R)-2-[bis(4-fluorophenyl)methyl]pyrrolidine;(2R)-2-[bis(4-methylphenyl)methyl]pyrrolidine;[16-(1,1-diphenylethyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-10-yl]-diphenylmethanol is sourced from PubChem (CID 158902643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).