2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine

C51H32N4O — CID 134571356

IUPAC2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)nc3)cc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-c3ccccc3-4)n2)cc1
InChIInChI=1S/C51H32N4O/c1-2-13-33(14-3-1)50-54-46(30-47(55-50)36-25-27-45(53-32-36)35-15-12-28-52-31-35)34-24-26-40-38-17-5-4-16-37(38)39-18-6-7-19-41(39)51(44(40)29-34)42-20-8-10-22-48(42)56-49-23-11-9-21-43(49)51/h1-32H
InChIKeyLKDNEHFYYCQDHQ-UHFFFAOYSA-N
MW716.84 g/mol
LogP12.07
Rot. Bonds4

About 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine

2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine (PubChem CID 134571356) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine
PubChem CID134571356
Molecular FormulaC51H32N4O
Molecular Weight716.84 g/mol
Exact Mass716.26
IUPAC Name2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-c4cccnc4)nc3)cc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-c3ccccc3-4)n2)cc1
InChIInChI=1S/C51H32N4O/c1-2-13-33(14-3-1)50-54-46(30-47(55-50)36-25-27-45(53-32-36)35-15-12-28-52-31-35)34-24-26-40-38-17-5-4-16-37(38)39-18-6-7-19-41(39)51(44(40)29-34)42-20-8-10-22-48(42)56-49-23-11-9-21-43(49)51/h1-32H
InChIKeyLKDNEHFYYCQDHQ-UHFFFAOYSA-N
XLogP12.07
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine?
The IUPAC name of 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine (CID 134571356) is 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine.
What is the SMILES notation for 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine?
The canonical SMILES for 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccnc4)nc3)cc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-c3ccccc3-4)n2)cc1.
What is the InChIKey of 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine?
The InChIKey is LKDNEHFYYCQDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O/c1-2-13-33(14-3-1)50-54-46(30-47(55-50)36-25-27-45(53-32-36)35-15-12-28-52-31-35)34-24-26-40-38-17-5-4-16-37(38)39-18-6-7-19-41(39)51(44(40)29-34)42-20-8-10-22-48(42)56-49-23-11-9-21-43(49)51/h1-32H.
What are the key properties of 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine?
2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine has a molecular weight of 716.84 g/mol, XLogP of 12.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-ylpyrimidine is sourced from PubChem (CID 134571356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).