4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine

C60H40N2 — CID 176795340

IUPAC4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C60H40N2/c1-59(2)53-26-14-22-43(57(53)48-33-40-17-6-7-18-41(40)35-54(48)59)37-27-29-38(30-28-37)55-36-56(62-58(61-55)39-15-4-3-5-16-39)42-31-32-52-47(34-42)46-21-10-13-25-51(46)60(52)49-23-11-8-19-44(49)45-20-9-12-24-50(45)60/h3-36H,1-2H3
InChIKeyDVJASDNSTIKPSO-UHFFFAOYSA-N
MW788.99 g/mol
LogP14.95
Rot. Bonds4

About 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine

4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine (PubChem CID 176795340) has the molecular formula C60H40N2 and a molecular weight of 788.99 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
PubChem CID176795340
Molecular FormulaC60H40N2
Molecular Weight788.99 g/mol
Exact Mass788.32
IUPAC Name4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C60H40N2/c1-59(2)53-26-14-22-43(57(53)48-33-40-17-6-7-18-41(40)35-54(48)59)37-27-29-38(30-28-37)55-36-56(62-58(61-55)39-15-4-3-5-16-39)42-31-32-52-47(34-42)46-21-10-13-25-51(46)60(52)49-23-11-8-19-44(49)45-20-9-12-24-50(45)60/h3-36H,1-2H3
InChIKeyDVJASDNSTIKPSO-UHFFFAOYSA-N
XLogP14.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine
CID 176793365
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
CID 176793263
4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine
CID 176795041
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 176795253
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 176794885
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[2-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 176793199
2-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 176794554
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 158046858
4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-[2-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 176794513

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine (CID 176795340) is 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)nc(-c5ccccc5)n4)cc3)cccc21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
The InChIKey is DVJASDNSTIKPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2/c1-59(2)53-26-14-22-43(57(53)48-33-40-17-6-7-18-41(40)35-54(48)59)37-27-29-38(30-28-37)55-36-56(62-58(61-55)39-15-4-3-5-16-39)42-31-32-52-47(34-42)46-21-10-13-25-51(46)60(52)49-23-11-8-19-44(49)45-20-9-12-24-50(45)60/h3-36H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine?
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine has a molecular weight of 788.99 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine is sourced from PubChem (CID 176795340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).