4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine

C48H29N3 — CID 162775789

IUPAC4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine
SMILES[C-]#[N+]c1cccc2c1-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C48H29N3/c1-49-43-22-12-21-41-46(43)38-28-27-35(29-42(38)48(41)39-19-10-8-17-36(39)37-18-9-11-20-40(37)48)31-23-25-33(26-24-31)45-30-44(32-13-4-2-5-14-32)50-47(51-45)34-15-6-3-7-16-34/h2-30H
InChIKeyLXDNPWRSPWCKFC-UHFFFAOYSA-N
MW647.78 g/mol
LogP12.04
Rot. Bonds4

About 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine

4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 162775789) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID162775789
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine
SMILES[C-]#[N+]c1cccc2c1-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C48H29N3/c1-49-43-22-12-21-41-46(43)38-28-27-35(29-42(38)48(41)39-19-10-8-17-36(39)37-18-9-11-20-40(37)48)31-23-25-33(26-24-31)45-30-44(32-13-4-2-5-14-32)50-47(51-45)34-15-6-3-7-16-34/h2-30H
InChIKeyLXDNPWRSPWCKFC-UHFFFAOYSA-N
XLogP12.04
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 162775713
2-[4-(5-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162776080
2-[3-(5-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)pyrimidine;4-[3-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2,6-diphenylpyrimidine;4-[3-(5-isocyano-9,9-diphenylfluoren-2-yl)phenyl]-2-naphthalen-2-yl-6-phenylpyrimidine
CID 163806091
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
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-phenyl-4-(4-phenylphenyl)-6-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272127
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-[2-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 162776105
2-[4-(5-isocyano-9,9-diphenylfluoren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162776039
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine (CID 162775789) is 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine is [C-]#[N+]c1cccc2c1-c1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is LXDNPWRSPWCKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-49-43-22-12-21-41-46(43)38-28-27-35(29-42(38)48(41)39-19-10-8-17-36(39)37-18-9-11-20-40(37)48)31-23-25-33(26-24-31)45-30-44(32-13-4-2-5-14-32)50-47(51-45)34-15-6-3-7-16-34/h2-30H.
What are the key properties of 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine?
4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 647.78 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 162775789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).