2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine

C65H42N2 — CID 139400593

IUPAC2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc4c(cc3-c3ccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C65H42N2/c1-4-17-43(18-5-1)44-31-35-46(36-32-44)55-40-57-54-27-12-15-30-60(54)65(58-28-13-10-25-52(58)53-26-11-14-29-59(53)65)61(57)41-56(55)47-37-33-45(34-38-47)50-23-16-24-51(39-50)63-42-62(48-19-6-2-7-20-48)66-64(67-63)49-21-8-3-9-22-49/h1-42H
InChIKeyGICDOBHTRPDMIT-UHFFFAOYSA-N
MW851.07 g/mol
LogP16.49
Rot. Bonds7

About 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine

2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine (PubChem CID 139400593) has the molecular formula C65H42N2 and a molecular weight of 851.07 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine
PubChem CID139400593
Molecular FormulaC65H42N2
Molecular Weight851.07 g/mol
Exact Mass850.33
IUPAC Name2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc4c(cc3-c3ccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
InChIInChI=1S/C65H42N2/c1-4-17-43(18-5-1)44-31-35-46(36-32-44)55-40-57-54-27-12-15-30-60(54)65(58-28-13-10-25-52(58)53-26-11-14-29-59(53)65)61(57)41-56(55)47-37-33-45(34-38-47)50-23-16-24-51(39-50)63-42-62(48-19-6-2-7-20-48)66-64(67-63)49-21-8-3-9-22-49/h1-42H
InChIKeyGICDOBHTRPDMIT-UHFFFAOYSA-N
XLogP16.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[3-[9,9-diphenyl-3-(4-phenylphenyl)fluoren-2-yl]phenyl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-diphenyl-2-[3-[3-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine
CID 160668603
4-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine;2-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 158657443
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-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146632493
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
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-bis(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine;4-(2-phenylphenyl)-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine;4-(3-phenylphenyl)-2-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 159340266
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272127
2,4-diphenyl-6-[4-(2,9,9-triphenylfluoren-3-yl)phenyl]pyrimidine
CID 137413883
4,6-diphenyl-2-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;4,6-diphenyl-2-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 161181534
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;4-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 157413794

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine (CID 139400593) is 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine is c1ccc(-c2ccc(-c3cc4c(cc3-c3ccc(-c5cccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine?
The InChIKey is GICDOBHTRPDMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N2/c1-4-17-43(18-5-1)44-31-35-46(36-32-44)55-40-57-54-27-12-15-30-60(54)65(58-28-13-10-25-52(58)53-26-11-14-29-59(53)65)61(57)41-56(55)47-37-33-45(34-38-47)50-23-16-24-51(39-50)63-42-62(48-19-6-2-7-20-48)66-64(67-63)49-21-8-3-9-22-49/h1-42H.
What are the key properties of 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine?
2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine has a molecular weight of 851.07 g/mol, XLogP of 16.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-[4-[3'-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 139400593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).