30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene

C49H38N6O — CID 129276661

About 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene

30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene (PubChem CID 129276661) has the molecular formula C49H38N6O and a molecular weight of 726.88 g/mol. Its IUPAC name is 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene.

Molecular Properties

• Compound Name: 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene
• PubChem CID: 129276661
• Molecular Formula: C49H38N6O
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.31
• IUPAC Name: 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene
• SMILES: C1=CC(C2=NC(c3ccccc3)NC(c3ccccc3)N2)=CC(n2c3ccc4c5ccccc5n5c4c3c3c2ccc2c4ccccc4n(c23)C2CCC5O2)C1
• InChI: InChI=1S/C49H38N6O/c1-3-12-29(13-4-1)47-50-48(30-14-5-2-6-15-30)52-49(51-47)31-16-11-17-32(28-31)53-39-24-22-35-33-18-7-9-20-37(33)54-41-26-27-42(56-41)55-38-21-10-8-19-34(38)36-23-25-40(53)44(46(36)55)43(39)45(35)54/h1-16,18-25,28,32,41-42,47-48,50H,17,26-27H2,(H,51,52)
• InChIKey: VBUFFYFLMZTWAA-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 60.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene?

The IUPAC name of 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene (CID 129276661) is 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene.

What is the SMILES notation for 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene?

The canonical SMILES for 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene is C1=CC(C2=NC(c3ccccc3)NC(c3ccccc3)N2)=CC(n2c3ccc4c5ccccc5n5c4c3c3c2ccc2c4ccccc4n(c23)C2CCC5O2)C1.

What is the InChIKey of 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene?

The InChIKey is VBUFFYFLMZTWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N6O/c1-3-12-29(13-4-1)47-50-48(30-14-5-2-6-15-30)52-49(51-47)31-16-11-17-32(28-31)53-39-24-22-35-33-18-7-9-20-37(33)54-41-26-27-42(56-41)55-38-21-10-8-19-34(38)36-23-25-40(53)44(46(36)55)43(39)45(35)54/h1-16,18-25,28,32,41-42,47-48,50H,17,26-27H2,(H,51,52).

What are the key properties of 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene?

30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene has a molecular weight of 726.88 g/mol, XLogP of 11.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-31-oxa-13,18,30-triazanonacyclo[16.10.1.12,6.13,28.114,17.07,12.019,24.025,29.013,32]dotriaconta-1(28),2,4,6(32),7,9,11,19,21,23,25(29),26-dodecaene is sourced from PubChem (CID 129276661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).