9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone

C41H20N4O5 — CID 118527166

About 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone

9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone (PubChem CID 118527166) has the molecular formula C41H20N4O5 and a molecular weight of 648.63 g/mol. Its IUPAC name is 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone.

Molecular Properties

• Compound Name: 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone
• PubChem CID: 118527166
• Molecular Formula: C41H20N4O5
• Molecular Weight: 648.63 g/mol
• Exact Mass: 648.14
• IUPAC Name: 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone
• SMILES: Cc1ccc2c3ccc4c5c(cc6c7c(=O)n(C)c(=O)c7c7cc(C)c1c2c7c6c35)c(=O)n1c2ccc3c(=O)[nH]c(=O)c5ccc(nc41)c2c53
• InChI: InChI=1S/C41H20N4O5/c1-14-4-5-16-17-6-7-18-27-23(39(48)45-25-11-9-20-28-19(37(46)43-38(20)47)8-10-24(35(25)28)42-36(18)45)13-22-32(30(17)27)31-21(12-15(2)26(14)29(16)31)33-34(22)41(50)44(3)40(33)49/h4-13H,1-3H3,(H,43,46,47)
• InChIKey: NZHHHINWABLBJS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 123.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone?

The IUPAC name of 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone (CID 118527166) is 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone.

What is the SMILES notation for 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone?

The canonical SMILES for 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone is Cc1ccc2c3ccc4c5c(cc6c7c(=O)n(C)c(=O)c7c7cc(C)c1c2c7c6c35)c(=O)n1c2ccc3c(=O)[nH]c(=O)c5ccc(nc41)c2c53.

What is the InChIKey of 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone?

The InChIKey is NZHHHINWABLBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H20N4O5/c1-14-4-5-16-17-6-7-18-27-23(39(48)45-25-11-9-20-28-19(37(46)43-38(20)47)8-10-24(35(25)28)42-36(18)45)13-22-32(30(17)27)31-21(12-15(2)26(14)29(16)31)33-34(22)41(50)44(3)40(33)49/h4-13H,1-3H3,(H,43,46,47).

What are the key properties of 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone?

9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone has a molecular weight of 648.63 g/mol, XLogP of 6.14, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,16-trimethyl-2,9,29,35-tetrazadodecacyclo[31.6.2.14,23.02,28.06,22.07,11.012,21.015,20.019,24.030,40.037,41.027,42]dotetraconta-1(39),4,6,11,13,15,17,19(24),20,22,25,27(42),28,30(40),31,33(41),37-heptadecaene-3,8,10,34,36-pentone is sourced from PubChem (CID 118527166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).