14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane]

C44H42O4S — CID 163951299

About 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane]

14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane] (PubChem CID 163951299) has the molecular formula C44H42O4S and a molecular weight of 666.88 g/mol. Its IUPAC name is 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane].

Molecular Properties

• Compound Name: 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane]
• PubChem CID: 163951299
• Molecular Formula: C44H42O4S
• Molecular Weight: 666.88 g/mol
• Exact Mass: 666.28
• IUPAC Name: 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane]
• SMILES: COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)SC(C)(C)O6)-c2ccccc2C42CCC(C)(C)CC2)cc1
• InChI: InChI=1S/C44H42O4S/c1-41(2)21-23-43(24-22-41)35-10-8-7-9-31(35)38-33-25-36-37(49-42(3,4)47-36)26-34(33)40-32(39(38)43)19-20-44(48-40,27-11-15-29(45-5)16-12-27)28-13-17-30(46-6)18-14-28/h7-20,25-26H,21-24H2,1-6H3
• InChIKey: RZNSHSUPHBTHEH-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane]?

The IUPAC name of 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane] (CID 163951299) is 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane].

What is the SMILES notation for 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane]?

The canonical SMILES for 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane] is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)SC(C)(C)O6)-c2ccccc2C42CCC(C)(C)CC2)cc1.

What is the InChIKey of 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane]?

The InChIKey is RZNSHSUPHBTHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O4S/c1-41(2)21-23-43(24-22-41)35-10-8-7-9-31(35)38-33-25-36-37(49-42(3,4)47-36)26-34(33)40-32(39(38)43)19-20-44(48-40,27-11-15-29(45-5)16-12-27)28-13-17-30(46-6)18-14-28/h7-20,25-26H,21-24H2,1-6H3.

What are the key properties of 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane]?

14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane] has a molecular weight of 666.88 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-bis(4-methoxyphenyl)-1',1',21,21-tetramethylspiro[15,22-dioxa-20-thiahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,4'-cyclohexane] is sourced from PubChem (CID 163951299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).