13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine

C45H45NO4 — CID 67968870

IUPAC13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(N)cc5c3O2)OCC6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C45H45NO4/c1-42(2)24-43(3,4)26-44(25-42)35-10-8-7-9-31(35)38-37-32-20-22-49-41(32)36(46)23-34(37)40-33(39(38)44)19-21-45(50-40,27-11-15-29(47-5)16-12-27)28-13-17-30(48-6)18-14-28/h7-19,21,23H,20,22,24-26,46H2,1-6H3
InChIKeyZWKVZQJARZAPGE-UHFFFAOYSA-N
MW663.86 g/mol
LogP10.23
Rot. Bonds4

About 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine

13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine (PubChem CID 67968870) has the molecular formula C45H45NO4 and a molecular weight of 663.86 g/mol. Its IUPAC name is 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine.

Molecular Properties

Compound Name13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine
PubChem CID67968870
Molecular FormulaC45H45NO4
Molecular Weight663.86 g/mol
Exact Mass663.33
IUPAC Name13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(N)cc5c3O2)OCC6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C45H45NO4/c1-42(2)24-43(3,4)26-44(25-42)35-10-8-7-9-31(35)38-37-32-20-22-49-41(32)36(46)23-34(37)40-33(39(38)44)19-21-45(50-40,27-11-15-29(47-5)16-12-27)28-13-17-30(48-6)18-14-28/h7-19,21,23H,20,22,24-26,46H2,1-6H3
InChIKeyZWKVZQJARZAPGE-UHFFFAOYSA-N
XLogP10.23
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine?
The IUPAC name of 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine (CID 67968870) is 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine.
What is the SMILES notation for 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine?
The canonical SMILES for 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5c6c(c(N)cc5c3O2)OCC6)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine?
The InChIKey is ZWKVZQJARZAPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45NO4/c1-42(2)24-43(3,4)26-44(25-42)35-10-8-7-9-31(35)38-37-32-20-22-49-41(32)36(46)23-34(37)40-33(39(38)44)19-21-45(50-40,27-11-15-29(47-5)16-12-27)28-13-17-30(48-6)18-14-28/h7-19,21,23H,20,22,24-26,46H2,1-6H3.
What are the key properties of 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine?
13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine has a molecular weight of 663.86 g/mol, XLogP of 10.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine is sourced from PubChem (CID 67968870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).