3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene

C67H45N9 — CID 89094766

About 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene

3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene (PubChem CID 89094766) has the molecular formula C67H45N9 and a molecular weight of 976.16 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene
• PubChem CID: 89094766
• Molecular Formula: C67H45N9
• Molecular Weight: 976.16 g/mol
• Exact Mass: 975.38
• IUPAC Name: 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene
• SMILES: C1=CCC(n2c3c4c(ccc3c3ccc5c6ccccc6n(-c6nccc(-c7ccccc7)n6)c5c32)C2C=Cc3c(n(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc35)C2N4c2ccccc2)C=C1
• InChI: InChI=1S/C67H45N9/c1-6-20-42(21-7-1)55-40-41-68-66(69-55)75-56-32-18-16-30-47(56)49-34-36-53-51-38-39-52-54-37-35-50-48-31-17-19-33-57(48)76(67-71-64(43-22-8-2-9-23-43)70-65(72-67)44-24-10-3-11-25-44)63(50)61(54)74(46-28-14-5-15-29-46)59(52)58(51)73(60(53)62(49)75)45-26-12-4-13-27-45/h1-26,28-41,45,54,61H,27H2
• InChIKey: WHPVIBJSOQOLMZ-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 82.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.16
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene?

The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene (CID 89094766) is 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene.

What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene?

The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene is C1=CCC(n2c3c4c(ccc3c3ccc5c6ccccc6n(-c6nccc(-c7ccccc7)n6)c5c32)C2C=Cc3c(n(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc35)C2N4c2ccccc2)C=C1.

What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene?

The InChIKey is WHPVIBJSOQOLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45N9/c1-6-20-42(21-7-1)55-40-41-68-66(69-55)75-56-32-18-16-30-47(56)49-34-36-53-51-38-39-52-54-37-35-50-48-31-17-19-33-57(48)76(67-71-64(43-22-8-2-9-23-43)70-65(72-67)44-24-10-3-11-25-44)63(50)61(54)74(46-28-14-5-15-29-46)59(52)58(51)73(60(53)62(49)75)45-26-12-4-13-27-45/h1-26,28-41,45,54,61H,27H2.

What are the key properties of 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene?

3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene has a molecular weight of 976.16 g/mol, XLogP of 15.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexa-2,4-dien-1-yl-31-(4,6-diphenyl-1,3,5-triazin-2-yl)-34-phenyl-6-(4-phenylpyrimidin-2-yl)-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,22,24(32),25,27,29-tetradecaene is sourced from PubChem (CID 89094766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).