15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene

C53H32N4 — CID 163657581

IUPAC15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3c5ccccc5cc5c6ccccc6n(c35)-c3nc(-c5ccccc5)c5ccccc5c3-4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H32N4/c1-4-16-33(17-5-1)45-32-46(55-52(54-45)35-20-8-3-9-21-35)37-28-29-41-43(31-37)48-38-23-11-10-22-36(38)30-44-39-24-14-15-27-47(39)57(51(44)48)53-49(41)40-25-12-13-26-42(40)50(56-53)34-18-6-2-7-19-34/h1-32H
InChIKeyIRPFZFMTQPXCJC-UHFFFAOYSA-N
MW724.87 g/mol
LogP13.59
Rot. Bonds4

About 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene

15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene (PubChem CID 163657581) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene.

Molecular Properties

Compound Name15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene
PubChem CID163657581
Molecular FormulaC53H32N4
Molecular Weight724.87 g/mol
Exact Mass724.26
IUPAC Name15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3c5ccccc5cc5c6ccccc6n(c35)-c3nc(-c5ccccc5)c5ccccc5c3-4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C53H32N4/c1-4-16-33(17-5-1)45-32-46(55-52(54-45)35-20-8-3-9-21-35)37-28-29-41-43(31-37)48-38-23-11-10-22-36(38)30-44-39-24-14-15-27-47(39)57(51(44)48)53-49(41)40-25-12-13-26-42(40)50(56-53)34-18-6-2-7-19-34/h1-32H
InChIKeyIRPFZFMTQPXCJC-UHFFFAOYSA-N
XLogP13.59
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene with MolForge

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Related Compounds

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9-[3-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]phenyl]carbazole
CID 58971549
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9-[3-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
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9-[3-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenylphenyl]phenyl]-5-phenylphenyl]carbazole
CID 58943730
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231
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Frequently Asked Questions

What is the IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene?
The IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene (CID 163657581) is 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene.
What is the SMILES notation for 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene?
The canonical SMILES for 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene is c1ccc(-c2cc(-c3ccc4c(c3)-c3c5ccccc5cc5c6ccccc6n(c35)-c3nc(-c5ccccc5)c5ccccc5c3-4)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene?
The InChIKey is IRPFZFMTQPXCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4/c1-4-16-33(17-5-1)45-32-46(55-52(54-45)35-20-8-3-9-21-35)37-28-29-41-43(31-37)48-38-23-11-10-22-36(38)30-44-39-24-14-15-27-47(39)57(51(44)48)53-49(41)40-25-12-13-26-42(40)50(56-53)34-18-6-2-7-19-34/h1-32H.
What are the key properties of 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene?
15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene has a molecular weight of 724.87 g/mol, XLogP of 13.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,6-diphenylpyrimidin-4-yl)-4-phenyl-1,3-diazaoctacyclo[16.14.1.02,11.05,10.012,17.019,24.026,33.027,32]tritriaconta-2(11),3,5,7,9,12(17),13,15,18(33),19,21,23,25,27,29,31-hexadecaene is sourced from PubChem (CID 163657581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).