2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

C49H30N2 — CID 142356274

IUPAC2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cccc21
InChIInChI=1S/C49H30N2/c1-3-14-33-28-35(26-24-31(33)12-1)45-30-46(51-48(50-45)36-27-25-32-13-2-4-15-34(32)29-36)40-19-11-23-44-47(40)39-18-7-10-22-43(39)49(44)41-20-8-5-16-37(41)38-17-6-9-21-42(38)49/h1-30H
InChIKeyOVVVIRDRPHLYMQ-UHFFFAOYSA-N
MW646.79 g/mol
LogP12.13
Rot. Bonds3

About 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine

2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (PubChem CID 142356274) has the molecular formula C49H30N2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.

Molecular Properties

Compound Name2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
PubChem CID142356274
Molecular FormulaC49H30N2
Molecular Weight646.79 g/mol
Exact Mass646.24
IUPAC Name2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cccc21
InChIInChI=1S/C49H30N2/c1-3-14-33-28-35(26-24-31(33)12-1)45-30-46(51-48(50-45)36-27-25-32-13-2-4-15-34(32)29-36)40-19-11-23-44-47(40)39-18-7-10-22-43(39)49(44)41-20-8-5-16-37(41)38-17-6-9-21-42(38)49/h1-30H
InChIKeyOVVVIRDRPHLYMQ-UHFFFAOYSA-N
XLogP12.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 137211940
CID 137211940
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 167177836
4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 130355554
CID 129023376
CID 129023376
2-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-6-(3-triphenylen-2-ylphenyl)pyrimidine
CID 142356680
2-(3,5-diphenylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;2-(3-naphthalen-2-ylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 159713077
2-(3,5-diphenylphenyl)-4-phenyl-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]-4-ylpyrimidine
CID 153287651
4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168779837
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
CID 176793263
4,6-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-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112

Frequently Asked Questions

What is the IUPAC name of 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The IUPAC name of 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine (CID 142356274) is 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine.
What is the SMILES notation for 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The canonical SMILES for 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccc5ccccc5c4)n3)cccc21.
What is the InChIKey of 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
The InChIKey is OVVVIRDRPHLYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2/c1-3-14-33-28-35(26-24-31(33)12-1)45-30-46(51-48(50-45)36-27-25-32-13-2-4-15-34(32)29-36)40-19-11-23-44-47(40)39-18-7-10-22-43(39)49(44)41-20-8-5-16-37(41)38-17-6-9-21-42(38)49/h1-30H.
What are the key properties of 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine?
2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine has a molecular weight of 646.79 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine is sourced from PubChem (CID 142356274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).