5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

C56H62N4O4 — CID 136774050

About 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (PubChem CID 136774050) has the molecular formula C56H62N4O4 and a molecular weight of 855.14 g/mol. Its IUPAC name is 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
• PubChem CID: 136774050
• Molecular Formula: C56H62N4O4
• Molecular Weight: 855.14 g/mol
• Exact Mass: 854.48
• IUPAC Name: 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
• SMILES: CCC(CC)Oc1cccc2c1-c1cc3[nH]c(cc4nc(cc5[nH]c(cc-2n1)c1c(OC(CC)CC)cccc51)-c1c(OC(CC)CC)cccc1-4)c1c(OC(CC)CC)cccc31
• InChI: InChI=1S/C56H62N4O4/c1-9-33(10-2)61-49-25-17-21-37-41-30-46-55-39(23-19-27-51(55)63-35(13-5)14-6)43(59-46)32-48-56-40(24-20-28-52(56)64-36(15-7)16-8)44(60-48)31-47-54-38(42(58-47)29-45(57-41)53(37)49)22-18-26-50(54)62-34(11-3)12-4/h17-36,57,60H,9-16H2,1-8H3/b41-30-,42-29-,43-32-,44-31-,45-29-,46-30-,47-31-,48-32-
• InChIKey: CEUKQDKIVUTUDK-OPRHPXGBSA-N
• XLogP: 15.56
• TPSA: 94.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.14
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The IUPAC name of 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (CID 136774050) is 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.

What is the SMILES notation for 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The canonical SMILES for 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is CCC(CC)Oc1cccc2c1-c1cc3[nH]c(cc4nc(cc5[nH]c(cc-2n1)c1c(OC(CC)CC)cccc51)-c1c(OC(CC)CC)cccc1-4)c1c(OC(CC)CC)cccc31.

What is the InChIKey of 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

The InChIKey is CEUKQDKIVUTUDK-OPRHPXGBSA-N. The full InChI is InChI=1S/C56H62N4O4/c1-9-33(10-2)61-49-25-17-21-37-41-30-46-55-39(23-19-27-51(55)63-35(13-5)14-6)43(59-46)32-48-56-40(24-20-28-52(56)64-36(15-7)16-8)44(60-48)31-47-54-38(42(58-47)29-45(57-41)53(37)49)22-18-26-50(54)62-34(11-3)12-4/h17-36,57,60H,9-16H2,1-8H3/b41-30-,42-29-,43-32-,44-31-,45-29-,46-30-,47-31-,48-32-.

What are the key properties of 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?

5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene has a molecular weight of 855.14 g/mol, XLogP of 15.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,23,32-tetra(pentan-3-yloxy)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is sourced from PubChem (CID 136774050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).