28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane]

C45H41N3 — CID 167116720

About 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane]

28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane] (PubChem CID 167116720) has the molecular formula C45H41N3 and a molecular weight of 623.84 g/mol. Its IUPAC name is 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane].

Molecular Properties

• Compound Name: 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane]
• PubChem CID: 167116720
• Molecular Formula: C45H41N3
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.33
• IUPAC Name: 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane]
• SMILES: CC1(C)c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2-c2cccc6cccc1c26)c34)C1CC2CC(CC7C2)C1)CC1(CCCC1)C5
• InChI: InChI=1S/C45H41N3/c1-44(2)31-10-6-8-25-7-5-9-28(36(25)31)39-32(44)18-29-38-30-19-45(11-3-4-12-45)20-33(30)46-21-34(38)48-35-22-47-42-27-16-23-13-24(17-27)15-26(14-23)37(42)40(35)41(39)43(29)48/h5-10,18,21-24,26-27H,3-4,11-17,19-20H2,1-2H3
• InChIKey: WCZDGXXYZRYRIM-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane]?

The IUPAC name of 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane] (CID 167116720) is 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane].

What is the SMILES notation for 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane]?

The canonical SMILES for 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane] is CC1(C)c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2-c2cccc6cccc1c26)c34)C1CC2CC(CC7C2)C1)CC1(CCCC1)C5.

What is the InChIKey of 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane]?

The InChIKey is WCZDGXXYZRYRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3/c1-44(2)31-10-6-8-25-7-5-9-28(36(25)31)39-32(44)18-29-38-30-19-45(11-3-4-12-45)20-33(30)46-21-34(38)48-35-22-47-42-27-16-23-13-24(17-27)15-26(14-23)37(42)40(35)41(39)43(29)48/h5-10,18,21-24,26-27H,3-4,11-17,19-20H2,1-2H3.

What are the key properties of 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane]?

28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane] has a molecular weight of 623.84 g/mol, XLogP of 11.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28,28-dimethylspiro[12,15,18-triazadodecacyclo[23.13.1.14,8.16,10.129,33.02,14.03,11.015,39.016,24.019,23.027,38.037,40]dotetraconta-1(39),2,11,13,16,18,23,25,27(38),29,31,33(40),34,36-tetradecaene-21,1'-cyclopentane] is sourced from PubChem (CID 167116720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).