7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene

C46H44N4 — CID 101461995

About 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene

7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene (PubChem CID 101461995) has the molecular formula C46H44N4 and a molecular weight of 652.89 g/mol. Its IUPAC name is 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene.

Molecular Properties

• Compound Name: 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene
• PubChem CID: 101461995
• Molecular Formula: C46H44N4
• Molecular Weight: 652.89 g/mol
• Exact Mass: 652.36
• IUPAC Name: 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene
• SMILES: CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c1c5-c2cccc5cccc-1c25)C(CCCC)=C4C)c1c3C2C=CC1CC2
• InChI: InChI=1S/C46H44N4/c1-5-7-13-30-25(3)34-21-38-43-28-17-19-29(20-18-28)44(43)39(49-38)22-35-26(4)31(14-8-6-2)37(48-35)24-41-46-33-16-10-12-27-11-9-15-32(42(27)33)45(46)40(50-41)23-36(30)47-34/h9-12,15-17,19,21-24,28-29,49-50H,5-8,13-14,18,20H2,1-4H3/b34-21-,35-22+,36-23-,37-24+,38-21-,39-22-,40-23-,41-24-
• InChIKey: XEUOJCLKMGHZKM-QOGBGYSBSA-N
• XLogP: 12.89
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.89
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene?

The IUPAC name of 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene (CID 101461995) is 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene.

What is the SMILES notation for 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene?

The canonical SMILES for 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene is CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c1c5-c2cccc5cccc-1c25)C(CCCC)=C4C)c1c3C2C=CC1CC2.

What is the InChIKey of 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene?

The InChIKey is XEUOJCLKMGHZKM-QOGBGYSBSA-N. The full InChI is InChI=1S/C46H44N4/c1-5-7-13-30-25(3)34-21-38-43-28-17-19-29(20-18-28)44(43)39(49-38)22-35-26(4)31(14-8-6-2)37(48-35)24-41-46-33-16-10-12-27-11-9-15-32(42(27)33)45(46)40(50-41)23-36(30)47-34/h9-12,15-17,19,21-24,28-29,49-50H,5-8,13-14,18,20H2,1-4H3/b34-21-,35-22+,36-23-,37-24+,38-21-,39-22-,40-23-,41-24-.

What are the key properties of 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene?

7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene has a molecular weight of 652.89 g/mol, XLogP of 12.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,25-dibutyl-6,26-dimethyl-36,37,38,40-tetrazadecacyclo[29.2.2.13,29.15,8.110,22.112,16.124,27.02,30.011,21.020,39]tetraconta-2,4,6,8(40),9,11(21),12,14,16(39),17,19,22,24(37),25,27,29,32-heptadecaene is sourced from PubChem (CID 101461995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).