3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene

C84H100N12 — CID 139120955

IUPAC3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene
SMILESCCC1=C(CC)c2nc1c1[nH]c(c3[nH]c(c4nc(c5[nH]c(c6[nH]c2c(CC)c6CC)C=CC=5)C(CC)=C4CC)c(CC)c3CC)C=CC=1.CCC1=C(CC)c2nc1c1[nH]c(c3[nH]c(c4nc(c5[nH]c(c6[nH]c2c(CC)c6CC)C=CC=5)C(CC)=C4CC)c(CC)c3CC)C=CC=1
InChIInChI=1S/2C42H50N6/c2*1-9-23-27(13-5)39-40-28(14-6)24(10-2)37(46-40)33-21-18-22-34(44-33)38-26(12-4)30(16-8)42(48-38)41-29(15-7)25(11-3)36(47-41)32-20-17-19-31(43-32)35(23)45-39/h2*17-22,43-45,48H,9-16H2,1-8H3/b2*35-31-,36-32-,37-33-,38-34+,40-39-,42-41+
InChIKeySWNLKXSXWHRGCG-RPXVOEBFSA-N
MW1277.81 g/mol
LogP18.84
Rot. Bonds16

About 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene

3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene (PubChem CID 139120955) has the molecular formula C84H100N12 and a molecular weight of 1277.81 g/mol. Its IUPAC name is 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene.

Molecular Properties

Compound Name3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene
PubChem CID139120955
Molecular FormulaC84H100N12
Molecular Weight1277.81 g/mol
Exact Mass1276.82
IUPAC Name3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene
SMILESCCC1=C(CC)c2nc1c1[nH]c(c3[nH]c(c4nc(c5[nH]c(c6[nH]c2c(CC)c6CC)C=CC=5)C(CC)=C4CC)c(CC)c3CC)C=CC=1.CCC1=C(CC)c2nc1c1[nH]c(c3[nH]c(c4nc(c5[nH]c(c6[nH]c2c(CC)c6CC)C=CC=5)C(CC)=C4CC)c(CC)c3CC)C=CC=1
InChIInChI=1S/2C42H50N6/c2*1-9-23-27(13-5)39-40-28(14-6)24(10-2)37(46-40)33-21-18-22-34(44-33)38-26(12-4)30(16-8)42(48-38)41-29(15-7)25(11-3)36(47-41)32-20-17-19-31(43-32)35(23)45-39/h2*17-22,43-45,48H,9-16H2,1-8H3/b2*35-31-,36-32-,37-33-,38-34+,40-39-,42-41+
InChIKeySWNLKXSXWHRGCG-RPXVOEBFSA-N
XLogP18.84
TPSA177.88 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.81
LogP ≤ 518.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Analyze 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene?
The IUPAC name of 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene (CID 139120955) is 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene.
What is the SMILES notation for 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene?
The canonical SMILES for 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene is CCC1=C(CC)c2nc1c1[nH]c(c3[nH]c(c4nc(c5[nH]c(c6[nH]c2c(CC)c6CC)C=CC=5)C(CC)=C4CC)c(CC)c3CC)C=CC=1.CCC1=C(CC)c2nc1c1[nH]c(c3[nH]c(c4nc(c5[nH]c(c6[nH]c2c(CC)c6CC)C=CC=5)C(CC)=C4CC)c(CC)c3CC)C=CC=1.
What is the InChIKey of 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene?
The InChIKey is SWNLKXSXWHRGCG-RPXVOEBFSA-N. The full InChI is InChI=1S/2C42H50N6/c2*1-9-23-27(13-5)39-40-28(14-6)24(10-2)37(46-40)33-21-18-22-34(44-33)38-26(12-4)30(16-8)42(48-38)41-29(15-7)25(11-3)36(47-41)32-20-17-19-31(43-32)35(23)45-39/h2*17-22,43-45,48H,9-16H2,1-8H3/b2*35-31-,36-32-,37-33-,38-34+,40-39-,42-41+.
What are the key properties of 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene?
3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene has a molecular weight of 1277.81 g/mol, XLogP of 18.84, 16 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,8,16,17,20,21-octaethyl-27,28,29,30,31,32-hexazaheptacyclo[21.3.1.12,5.16,9.110,14.115,18.119,22]dotriaconta-1,3,5,7,9(31),10,12,14,16,18,20,22(28),23,25-tetradecaene is sourced from PubChem (CID 139120955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).