4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene

C48H48AlClN8 — CID 168728885

About 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene

4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene (PubChem CID 168728885) has the molecular formula C48H48AlClN8 and a molecular weight of 799.40 g/mol. Its IUPAC name is 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene.

Molecular Properties

• Compound Name: 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene
• PubChem CID: 168728885
• Molecular Formula: C48H48AlClN8
• Molecular Weight: 799.40 g/mol
• Exact Mass: 798.35
• IUPAC Name: 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1=N/C2=N\c2c3cc(C(C)(C)C)ccc3c3n2[Al](Cl)n2/c(c4ccc(C(C)(C)C)cc4/c2=N/C2=N/C(=N\3)c3cc(C(C)(C)C)ccc32)=N\1
• InChI: InChI=1S/C48H48N8.Al.ClH/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41;;/h13-24H,1-12H3;;1H/q-2;+3;/p-1
• InChIKey: GPAROXFUXGOTJP-UHFFFAOYSA-M
• XLogP: 10.35
• TPSA: 84.02 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.40
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene?

The IUPAC name of 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene (CID 168728885) is 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene.

What is the SMILES notation for 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene?

The canonical SMILES for 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene is CC(C)(C)c1ccc2c(c1)C1=N/C2=N\c2c3cc(C(C)(C)C)ccc3c3n2[Al](Cl)n2/c(c4ccc(C(C)(C)C)cc4/c2=N/C2=N/C(=N\3)c3cc(C(C)(C)C)ccc32)=N\1.

What is the InChIKey of 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene?

The InChIKey is GPAROXFUXGOTJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H48N8.Al.ClH/c1-45(2,3)25-13-17-29-33(21-25)41-49-37(29)54-42-35-23-27(47(7,8)9)15-19-31(35)39(51-42)56-44-36-24-28(48(10,11)12)16-20-32(36)40(52-44)55-43-34-22-26(46(4,5)6)14-18-30(34)38(50-43)53-41;;/h13-24H,1-12H3;;1H/q-2;+3;/p-1.

What are the key properties of 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene?

4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene has a molecular weight of 799.40 g/mol, XLogP of 10.35, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,13,22,31-tetratert-butyl-38-chloro-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene is sourced from PubChem (CID 168728885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).