1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene

C46H54N8 — CID 146431274

IUPAC1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene
SMILESCC1(C)c2ccc(nc2)C(C)(C)C2(C)c3ccc(nc3)C1(C)C1(C)c3cnc(nc3)C2(C)C2(C)c3cnc(cn3)C1(C)C(C)(C)c1ncc(cn1)C2(C)C
InChIInChI=1S/C46H54N8/c1-37(2)27-15-17-31(47-19-27)39(5,6)41(9)28-16-18-32(48-20-28)43(37,11)42(10)30-23-53-36(54-24-30)46(41,14)44(12)33-25-50-34(26-49-33)45(42,13)40(7,8)35-51-21-29(22-52-35)38(44,3)4/h15-26H,1-14H3
InChIKeyFIKLDLWNOOQINS-UHFFFAOYSA-N
MW718.99 g/mol
LogP8.36
Rot. Bonds

About 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene

1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene (PubChem CID 146431274) has the molecular formula C46H54N8 and a molecular weight of 718.99 g/mol. Its IUPAC name is 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene.

Molecular Properties

Compound Name1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene
PubChem CID146431274
Molecular FormulaC46H54N8
Molecular Weight718.99 g/mol
Exact Mass718.45
IUPAC Name1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene
SMILESCC1(C)c2ccc(nc2)C(C)(C)C2(C)c3ccc(nc3)C1(C)C1(C)c3cnc(nc3)C2(C)C2(C)c3cnc(cn3)C1(C)C(C)(C)c1ncc(cn1)C2(C)C
InChIInChI=1S/C46H54N8/c1-37(2)27-15-17-31(47-19-27)39(5,6)41(9)28-16-18-32(48-20-28)43(37,11)42(10)30-23-53-36(54-24-30)46(41,14)44(12)33-25-50-34(26-49-33)45(42,13)40(7,8)35-51-21-29(22-52-35)38(44,3)4/h15-26H,1-14H3
InChIKeyFIKLDLWNOOQINS-UHFFFAOYSA-N
XLogP8.36
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.99
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene?
The IUPAC name of 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene (CID 146431274) is 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene.
What is the SMILES notation for 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene?
The canonical SMILES for 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene is CC1(C)c2ccc(nc2)C(C)(C)C2(C)c3ccc(nc3)C1(C)C1(C)c3cnc(nc3)C2(C)C2(C)c3cnc(cn3)C1(C)C(C)(C)c1ncc(cn1)C2(C)C.
What is the InChIKey of 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene?
The InChIKey is FIKLDLWNOOQINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N8/c1-37(2)27-15-17-31(47-19-27)39(5,6)41(9)28-16-18-32(48-20-28)43(37,11)42(10)30-23-53-36(54-24-30)46(41,14)44(12)33-25-50-34(26-49-33)45(42,13)40(7,8)35-51-21-29(22-52-35)38(44,3)4/h15-26H,1-14H3.
What are the key properties of 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene?
1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene has a molecular weight of 718.99 g/mol, XLogP of 8.36, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,8,8,9,10,11,12,12,17,17,18-tetradecamethyl-5,14,20,24,26,30,32,39-octazanonacyclo[8.8.4.42,9.411,18.24,7.213,16.219,22.225,28.231,34]tetraconta-4,6,13(30),14,16(29),19,21,23,25(40),26,28(39),31,33,35,37-pentadecaene is sourced from PubChem (CID 146431274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).