11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile

C55H54N2O — CID 167115119

About 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile

11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile (PubChem CID 167115119) has the molecular formula C55H54N2O and a molecular weight of 759.05 g/mol. Its IUPAC name is 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile.

Molecular Properties

• Compound Name: 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile
• PubChem CID: 167115119
• Molecular Formula: C55H54N2O
• Molecular Weight: 759.05 g/mol
• Exact Mass: 758.42
• IUPAC Name: 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile
• SMILES: Cc1cccc(C)c1-c1c2oc3ccccc3c2c2c3c4c(c(C#N)cc3n3c5cc6c(cc5c1c23)C1CC2CC(C1)CC6(C)C2)C1(CCCCCC4)CCCCC1
• InChI: InChI=1S/C55H54N2O/c1-31-14-13-15-32(2)45(31)50-47-40-26-39-35-23-33-22-34(24-35)29-54(3,28-33)41(39)27-42(40)57-43-25-36(30-56)51-38(17-7-4-5-10-19-55(51)20-11-6-12-21-55)46(43)49(52(47)57)48-37-16-8-9-18-44(37)58-53(48)50/h8-9,13-16,18,25-27,33-35H,4-7,10-12,17,19-24,28-29H2,1-3H3
• InChIKey: HZUHAJXCIVUPMV-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 41.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.05
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile?

The IUPAC name of 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile (CID 167115119) is 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile.

What is the SMILES notation for 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile?

The canonical SMILES for 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile is Cc1cccc(C)c1-c1c2oc3ccccc3c2c2c3c4c(c(C#N)cc3n3c5cc6c(cc5c1c23)C1CC2CC(C1)CC6(C)C2)C1(CCCCCC4)CCCCC1.

What is the InChIKey of 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile?

The InChIKey is HZUHAJXCIVUPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N2O/c1-31-14-13-15-32(2)45(31)50-47-40-26-39-35-23-33-22-34(24-35)29-54(3,28-33)41(39)27-42(40)57-43-25-36(30-56)51-38(17-7-4-5-10-19-55(51)20-11-6-12-21-55)46(43)49(52(47)57)48-37-16-8-9-18-44(37)58-53(48)50/h8-9,13-16,18,25-27,33-35H,4-7,10-12,17,19-24,28-29H2,1-3H3.

What are the key properties of 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile?

11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile has a molecular weight of 759.05 g/mol, XLogP of 15.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile is sourced from PubChem (CID 167115119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).