10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene

C43H29N5O2 — CID 129276659

IUPAC10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene
SMILESC1=CC2c3ccc4oc5ccc6c7ccc(C8=NC(c9ccccc9)N=C(c9ccccc9)N8)cc7n7c6c5c4c3N(C3=COCC37)C2C=C1
InChIInChI=1S/C43H29N5O2/c1-3-9-24(10-4-1)41-44-42(25-11-5-2-6-12-25)46-43(45-41)26-15-16-28-30-18-20-36-38-37-35(50-36)19-17-29-27-13-7-8-14-31(27)47(39(29)37)33-22-49-23-34(33)48(40(30)38)32(28)21-26/h1-22,27,31,34,41H,23H2,(H,44,45,46)
InChIKeyQTLHJGCIOBLBLW-UHFFFAOYSA-N
MW647.74 g/mol
LogP9.01
Rot. Bonds3

About 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene

10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene (PubChem CID 129276659) has the molecular formula C43H29N5O2 and a molecular weight of 647.74 g/mol. Its IUPAC name is 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene.

Molecular Properties

Compound Name10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene
PubChem CID129276659
Molecular FormulaC43H29N5O2
Molecular Weight647.74 g/mol
Exact Mass647.23
IUPAC Name10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene
SMILESC1=CC2c3ccc4oc5ccc6c7ccc(C8=NC(c9ccccc9)N=C(c9ccccc9)N8)cc7n7c6c5c4c3N(C3=COCC37)C2C=C1
InChIInChI=1S/C43H29N5O2/c1-3-9-24(10-4-1)41-44-42(25-11-5-2-6-12-25)46-43(45-41)26-15-16-28-30-18-20-36-38-37-35(50-36)19-17-29-27-13-7-8-14-31(27)47(39(29)37)33-22-49-23-34(33)48(40(30)38)32(28)21-26/h1-22,27,31,34,41H,23H2,(H,44,45,46)
InChIKeyQTLHJGCIOBLBLW-UHFFFAOYSA-N
XLogP9.01
TPSA67.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene?
The IUPAC name of 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene (CID 129276659) is 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene.
What is the SMILES notation for 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene?
The canonical SMILES for 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene is C1=CC2c3ccc4oc5ccc6c7ccc(C8=NC(c9ccccc9)N=C(c9ccccc9)N8)cc7n7c6c5c4c3N(C3=COCC37)C2C=C1.
What is the InChIKey of 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene?
The InChIKey is QTLHJGCIOBLBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N5O2/c1-3-9-24(10-4-1)41-44-42(25-11-5-2-6-12-25)46-43(45-41)26-15-16-28-30-18-20-36-38-37-35(50-36)19-17-29-27-13-7-8-14-31(27)47(39(29)37)33-22-49-23-34(33)48(40(30)38)32(28)21-26/h1-22,27,31,34,41H,23H2,(H,44,45,46).
What are the key properties of 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene?
10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene has a molecular weight of 647.74 g/mol, XLogP of 9.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)-16,31-dioxa-13,19-diazanonacyclo[17.10.1.12,6.13,29.07,12.014,18.020,25.026,30.013,32]dotriaconta-1(29),2,4,6(32),7(12),8,10,17,21,23,26(30),27-dodecaene is sourced from PubChem (CID 129276659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).