4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene

C44H50N6 — CID 101171483

About 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene

4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene (PubChem CID 101171483) has the molecular formula C44H50N6 and a molecular weight of 662.93 g/mol. Its IUPAC name is 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene.

Molecular Properties

• Compound Name: 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene
• PubChem CID: 101171483
• Molecular Formula: C44H50N6
• Molecular Weight: 662.93 g/mol
• Exact Mass: 662.41
• IUPAC Name: 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene
• SMILES: CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c1c5C2c5nc(C)c(C)nc5C=CC12)C(CCCC)=C4C)c(CC)c3CC
• InChI: InChI=1S/C44H50N6/c1-9-13-15-29-23(5)33-19-35-27(11-3)28(12-4)36(49-35)20-34-24(6)30(16-14-10-2)38(48-34)22-40-43-41(39(50-40)21-37(29)47-33)31-17-18-32-44(42(31)43)46-26(8)25(7)45-32/h17-22,31,42,49-50H,9-16H2,1-8H3/b33-19-,34-20-,35-19+,36-20+,37-21-,38-22-,39-21-,40-22-
• InChIKey: IEFBIZDMMNHDPM-RJKCPIEDSA-N
• XLogP: 11.34
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.93
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene?

The IUPAC name of 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene (CID 101171483) is 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene.

What is the SMILES notation for 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene?

The canonical SMILES for 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene is CCCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c1c5C2c5nc(C)c(C)nc5C=CC12)C(CCCC)=C4C)c(CC)c3CC.

What is the InChIKey of 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene?

The InChIKey is IEFBIZDMMNHDPM-RJKCPIEDSA-N. The full InChI is InChI=1S/C44H50N6/c1-9-13-15-29-23(5)33-19-35-27(11-3)28(12-4)36(49-35)20-34-24(6)30(16-14-10-2)38(48-34)22-40-43-41(39(50-40)21-37(29)47-33)31-17-18-32-44(42(31)43)46-26(8)25(7)45-32/h17-22,31,42,49-50H,9-16H2,1-8H3/b33-19-,34-20-,35-19+,36-20+,37-21-,38-22-,39-21-,40-22-.

What are the key properties of 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene?

4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene has a molecular weight of 662.93 g/mol, XLogP of 11.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,15-dibutyl-9,10-diethyl-5,14,23,24-tetramethyl-22,25,31,32,33,34-hexazaoctacyclo[16.12.1.13,6.18,11.113,16.019,30.020,29.021,26]tetratriaconta-1(30),2,4,6(34),7,9,11,13(32),14,16,18,21,23,25,27-pentadecaene is sourced from PubChem (CID 101171483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).