8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]

C51H31N3 — CID 134354341

IUPAC8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]
SMILESc1ccc(-c2cc(N3c4ccccc4-c4ccc5c6c(ccc3c46)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H31N3/c1-3-15-32(16-4-1)44-31-47(53-50(52-44)33-17-5-2-6-18-33)54-45-26-14-10-22-37(45)39-28-27-38-36-21-9-13-25-42(36)51(43-29-30-46(54)49(39)48(38)43)40-23-11-7-19-34(40)35-20-8-12-24-41(35)51/h1-31H
InChIKeyVRMQQCPVMMWURE-UHFFFAOYSA-N
MW685.83 g/mol
LogP12.76
Rot. Bonds3

About 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]

8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] (PubChem CID 134354341) has the molecular formula C51H31N3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene].

Molecular Properties

Compound Name8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]
PubChem CID134354341
Molecular FormulaC51H31N3
Molecular Weight685.83 g/mol
Exact Mass685.25
IUPAC Name8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]
SMILESc1ccc(-c2cc(N3c4ccccc4-c4ccc5c6c(ccc3c46)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H31N3/c1-3-15-32(16-4-1)44-31-47(53-50(52-44)33-17-5-2-6-18-33)54-45-26-14-10-22-37(45)39-28-27-38-36-21-9-13-25-42(36)51(43-29-30-46(54)49(39)48(38)43)40-23-11-7-19-34(40)35-20-8-12-24-41(35)51/h1-31H
InChIKeyVRMQQCPVMMWURE-UHFFFAOYSA-N
XLogP12.76
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] with MolForge

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Related Compounds

3'-tert-butyl-8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]
CID 134354349
2'-(2,6-diphenylpyrimidin-4-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263417
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
5-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylphenyl]-10-(2,6-diphenylpyrimidin-4-yl)phenazine
CID 154597832
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181
2'-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263243
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
2'-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167176793

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]?
The IUPAC name of 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] (CID 134354341) is 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene].
What is the SMILES notation for 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]?
The canonical SMILES for 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] is c1ccc(-c2cc(N3c4ccccc4-c4ccc5c6c(ccc3c46)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]?
The InChIKey is VRMQQCPVMMWURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3/c1-3-15-32(16-4-1)44-31-47(53-50(52-44)33-17-5-2-6-18-33)54-45-26-14-10-22-37(45)39-28-27-38-36-21-9-13-25-42(36)51(43-29-30-46(54)49(39)48(38)43)40-23-11-7-19-34(40)35-20-8-12-24-41(35)51/h1-31H.
What are the key properties of 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene]?
8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] has a molecular weight of 685.83 g/mol, XLogP of 12.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-diphenylpyrimidin-4-yl)spiro[8-azahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2,4,6,9,11,14,16,18,20(24),21-undecaene-13,9'-fluorene] is sourced from PubChem (CID 134354341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).