22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]

C47H48F2N2O3 — CID 70935690

IUPAC22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)CC(F)(F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C47H48F2N2O3/c1-43(2)25-44(3,4)27-45(26-43)37-12-10-9-11-33(37)40-35-23-39-38(50(5)28-47(48,49)51(39)6)24-36(35)42-34(41(40)45)21-22-46(54-42,29-13-17-31(52-7)18-14-29)30-15-19-32(53-8)20-16-30/h9-24H,25-28H2,1-8H3
InChIKeyQMIRXZXEZNIMDP-UHFFFAOYSA-N
MW726.91 g/mol
LogP11.19
Rot. Bonds4

About 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]

22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] (PubChem CID 70935690) has the molecular formula C47H48F2N2O3 and a molecular weight of 726.91 g/mol. Its IUPAC name is 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane].

Molecular Properties

Compound Name22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]
PubChem CID70935690
Molecular FormulaC47H48F2N2O3
Molecular Weight726.91 g/mol
Exact Mass726.36
IUPAC Name22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)CC(F)(F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C47H48F2N2O3/c1-43(2)25-44(3,4)27-45(26-43)37-12-10-9-11-33(37)40-35-23-39-38(50(5)28-47(48,49)51(39)6)24-36(35)42-34(41(40)45)21-22-46(54-42,29-13-17-31(52-7)18-14-29)30-15-19-32(53-8)20-16-30/h9-24H,25-28H2,1-8H3
InChIKeyQMIRXZXEZNIMDP-UHFFFAOYSA-N
XLogP11.19
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]?
The IUPAC name of 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] (CID 70935690) is 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane].
What is the SMILES notation for 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]?
The canonical SMILES for 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)N(C)CC(F)(F)N6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]?
The InChIKey is QMIRXZXEZNIMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F2N2O3/c1-43(2)25-44(3,4)27-45(26-43)37-12-10-9-11-33(37)40-35-23-39-38(50(5)28-47(48,49)51(39)6)24-36(35)42-34(41(40)45)21-22-46(54-42,29-13-17-31(52-7)18-14-29)30-15-19-32(53-8)20-16-30/h9-24H,25-28H2,1-8H3.
What are the key properties of 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane]?
22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] has a molecular weight of 726.91 g/mol, XLogP of 11.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',20,23-hexamethylspiro[15-oxa-20,23-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),2(10),3,5,7,11(16),12,17,19(24)-nonaene-9,3'-cyclohexane] is sourced from PubChem (CID 70935690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).