2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole

C40H31N5O4P2 — CID 157231974

IUPAC2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole
SMILESCP(=O)(c1cccc(Oc2ccccn2)c1)c1ccc2c3ccc(P(C)(=O)c4cccc(Oc5ccccn5)c4)cc3n(-c3ncccn3)c2c1
InChIInChI=1S/C40H31N5O4P2/c1-50(46,30-12-7-10-28(24-30)48-38-14-3-5-20-41-38)32-16-18-34-35-19-17-33(27-37(35)45(36(34)26-32)40-43-22-9-23-44-40)51(2,47)31-13-8-11-29(25-31)49-39-15-4-6-21-42-39/h3-27H,1-2H3
InChIKeyHJHISXCTDDKTCX-UHFFFAOYSA-N
MW707.67 g/mol
LogP7.84
Rot. Bonds9

About 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole

2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole (PubChem CID 157231974) has the molecular formula C40H31N5O4P2 and a molecular weight of 707.67 g/mol. Its IUPAC name is 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole.

Molecular Properties

Compound Name2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole
PubChem CID157231974
Molecular FormulaC40H31N5O4P2
Molecular Weight707.67 g/mol
Exact Mass707.19
IUPAC Name2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole
SMILESCP(=O)(c1cccc(Oc2ccccn2)c1)c1ccc2c3ccc(P(C)(=O)c4cccc(Oc5ccccn5)c4)cc3n(-c3ncccn3)c2c1
InChIInChI=1S/C40H31N5O4P2/c1-50(46,30-12-7-10-28(24-30)48-38-14-3-5-20-41-38)32-16-18-34-35-19-17-33(27-37(35)45(36(34)26-32)40-43-22-9-23-44-40)51(2,47)31-13-8-11-29(25-31)49-39-15-4-6-21-42-39/h3-27H,1-2H3
InChIKeyHJHISXCTDDKTCX-UHFFFAOYSA-N
XLogP7.84
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.67
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3-pyridin-2-yloxyphenyl)-9-(1,2,4-triazin-3-yl)carbazole
CID 153421215
9-[9-(3-pyridin-2-yloxyphenyl)carbazol-2-yl]pyrido[2,3-b]indole
CID 140680930
9-[4-methyl-5-(trideuteriomethyl)pyrimidin-2-yl]-2,7-bis(3-pyridin-2-yloxyphenoxy)carbazole
CID 158262065
6-tert-butyl-9-(5-tert-butyl-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421247
2-[3-[(6-methyl-2-pyridinyl)oxy]phenoxy]-9-pyrimidin-2-yl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]carbazole
CID 158786352
9-(3-tert-butyl-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421221
ethane;2-phenoxypyridine
CID 90835857
9-(4-propan-2-yl-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421041
9-(3,4-dideuterio-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421326
16-[(6-pyridin-2-yloxy-2-pyridinyl)oxy]-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 140680723
9-(3,5-dideuterio-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421777
2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyrimidin-2-ylcarbazole
CID 86344157

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole?
The IUPAC name of 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole (CID 157231974) is 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole.
What is the SMILES notation for 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole?
The canonical SMILES for 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole is CP(=O)(c1cccc(Oc2ccccn2)c1)c1ccc2c3ccc(P(C)(=O)c4cccc(Oc5ccccn5)c4)cc3n(-c3ncccn3)c2c1.
What is the InChIKey of 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole?
The InChIKey is HJHISXCTDDKTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5O4P2/c1-50(46,30-12-7-10-28(24-30)48-38-14-3-5-20-41-38)32-16-18-34-35-19-17-33(27-37(35)45(36(34)26-32)40-43-22-9-23-44-40)51(2,47)31-13-8-11-29(25-31)49-39-15-4-6-21-42-39/h3-27H,1-2H3.
What are the key properties of 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole?
2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole has a molecular weight of 707.67 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[methyl-(3-pyridin-2-yloxyphenyl)phosphoryl]-9-pyrimidin-2-ylcarbazole is sourced from PubChem (CID 157231974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).