2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]

C60H40N4 — CID 129262654

IUPAC2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6N6c7c(cccc75)NC6c5ccccc5)c4)c3)n2)cc1
InChIInChI=1S/C60H40N4/c1-4-17-39(18-5-1)54-38-55(40-19-6-2-7-20-40)62-58(61-54)46-26-15-25-44(36-46)42-23-14-24-43(35-42)45-33-34-48-47-27-10-11-28-49(47)60(52(48)37-45)50-29-12-13-32-56(50)64-57-51(60)30-16-31-53(57)63-59(64)41-21-8-3-9-22-41/h1-38,59,63H
InChIKeyKYNAARNXRXHPPO-UHFFFAOYSA-N
MW817.01 g/mol
LogP14.75
Rot. Bonds6

About 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]

2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] (PubChem CID 129262654) has the molecular formula C60H40N4 and a molecular weight of 817.01 g/mol. Its IUPAC name is 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene].

Molecular Properties

Compound Name2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
PubChem CID129262654
Molecular FormulaC60H40N4
Molecular Weight817.01 g/mol
Exact Mass816.33
IUPAC Name2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6N6c7c(cccc75)NC6c5ccccc5)c4)c3)n2)cc1
InChIInChI=1S/C60H40N4/c1-4-17-39(18-5-1)54-38-55(40-19-6-2-7-20-40)62-58(61-54)46-26-15-25-44(36-46)42-23-14-24-43(35-42)45-33-34-48-47-27-10-11-28-49(47)60(52(48)37-45)50-29-12-13-32-56(50)64-57-51(60)30-16-31-53(57)63-59(64)41-21-8-3-9-22-41/h1-38,59,63H
InChIKeyKYNAARNXRXHPPO-UHFFFAOYSA-N
XLogP14.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.01
LogP ≤ 514.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] with MolForge

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Related Compounds

15-phenyl-4'-(9,9'-spirobi[fluorene]-2-yl)spiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
CID 129262694
15-(6-naphthalen-2-ylnaphthalen-2-yl)spiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
CID 129262709
2'-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263243
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
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
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937
2'-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 167176793
2-[3-[7'-[3-(2,6-diphenyl-4-pyridinyl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943557
2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-6-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230102
2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230238
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393

Frequently Asked Questions

What is the IUPAC name of 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]?
The IUPAC name of 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] (CID 129262654) is 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene].
What is the SMILES notation for 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]?
The canonical SMILES for 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6N6c7c(cccc75)NC6c5ccccc5)c4)c3)n2)cc1.
What is the InChIKey of 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]?
The InChIKey is KYNAARNXRXHPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N4/c1-4-17-39(18-5-1)54-38-55(40-19-6-2-7-20-40)62-58(61-54)46-26-15-25-44(36-46)42-23-14-24-43(35-42)45-33-34-48-47-27-10-11-28-49(47)60(52(48)37-45)50-29-12-13-32-56(50)64-57-51(60)30-16-31-53(57)63-59(64)41-21-8-3-9-22-41/h1-38,59,63H.
What are the key properties of 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]?
2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] has a molecular weight of 817.01 g/mol, XLogP of 14.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene] is sourced from PubChem (CID 129262654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).