5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one

C49H30N4O2 — CID 153461173

IUPAC5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one
SMILESO=c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(-n3c4ccccc4c4ccccc43)ccc(-n3c4ccccc4c4ccccc43)c2o1
InChIInChI=1S/C49H30N4O2/c54-46-29-37(39-30-38(31-15-3-1-4-16-31)50-49(51-39)32-17-5-2-6-18-32)47-44(52-40-23-11-7-19-33(40)34-20-8-12-24-41(34)52)27-28-45(48(47)55-46)53-42-25-13-9-21-35(42)36-22-10-14-26-43(36)53/h1-30H
InChIKeyWMTSPWBQHWVQEA-UHFFFAOYSA-N
MW706.81 g/mol
LogP11.78
Rot. Bonds5

About 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one

5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one (PubChem CID 153461173) has the molecular formula C49H30N4O2 and a molecular weight of 706.81 g/mol. Its IUPAC name is 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one.

Molecular Properties

Compound Name5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one
PubChem CID153461173
Molecular FormulaC49H30N4O2
Molecular Weight706.81 g/mol
Exact Mass706.24
IUPAC Name5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one
SMILESO=c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(-n3c4ccccc4c4ccccc43)ccc(-n3c4ccccc4c4ccccc43)c2o1
InChIInChI=1S/C49H30N4O2/c54-46-29-37(39-30-38(31-15-3-1-4-16-31)50-49(51-39)32-17-5-2-6-18-32)47-44(52-40-23-11-7-19-33(40)34-20-8-12-24-41(34)52)27-28-45(48(47)55-46)53-42-25-13-9-21-35(42)36-22-10-14-26-43(36)53/h1-30H
InChIKeyWMTSPWBQHWVQEA-UHFFFAOYSA-N
XLogP11.78
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.81
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one
CID 153461235
9-[6-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-4-yl]-4-phenylcarbazole
CID 170106292
9-[6-(4,6-diphenylpyrimidin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]carbazole
CID 164707544
9-dibenzofuran-4-yl-4-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 139556110
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]carbazole
CID 166509952
5,7,8-tris(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)chromen-2-one
CID 153159722
4-[2,6-bis(2,6-diphenyl-4-pyridinyl)-4-pyridinyl]-5,6,7-tri(carbazol-9-yl)chromen-2-one
CID 153461213
9-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]carbazole
CID 67574346
9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-2,7-di(carbazol-9-yl)carbazole
CID 137421412
9-[4-[4-[6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]naphthalen-1-yl]carbazole
CID 154603932
9-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 153287600
23-[4-(2,6-diphenylpyrimidin-4-yl)-6,8-diphenyldibenzofuran-1-yl]-23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene
CID 177279638

Frequently Asked Questions

What is the IUPAC name of 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one?
The IUPAC name of 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one (CID 153461173) is 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one.
What is the SMILES notation for 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one?
The canonical SMILES for 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one is O=c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(-n3c4ccccc4c4ccccc43)ccc(-n3c4ccccc4c4ccccc43)c2o1.
What is the InChIKey of 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one?
The InChIKey is WMTSPWBQHWVQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4O2/c54-46-29-37(39-30-38(31-15-3-1-4-16-31)50-49(51-39)32-17-5-2-6-18-32)47-44(52-40-23-11-7-19-33(40)34-20-8-12-24-41(34)52)27-28-45(48(47)55-46)53-42-25-13-9-21-35(42)36-22-10-14-26-43(36)53/h1-30H.
What are the key properties of 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one?
5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one has a molecular weight of 706.81 g/mol, XLogP of 11.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-di(carbazol-9-yl)-4-(2,6-diphenylpyrimidin-4-yl)chromen-2-one is sourced from PubChem (CID 153461173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).