10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide

C46H31N4OP — CID 162698891

IUPAC10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc2N1c1ccccc1
InChIInChI=1S/C46H31N4OP/c51-52(35-23-11-4-12-24-35)44-28-16-14-26-37(44)39-29-38-36-25-13-15-27-41(36)49(42(38)31-43(39)50(52)34-21-9-3-10-22-34)45-30-40(32-17-5-1-6-18-32)47-46(48-45)33-19-7-2-8-20-33/h1-31H
InChIKeyAOAAPFWCVMOCEN-UHFFFAOYSA-N
MW686.75 g/mol
LogP10.96
Rot. Bonds5

About 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide

10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide (PubChem CID 162698891) has the molecular formula C46H31N4OP and a molecular weight of 686.75 g/mol. Its IUPAC name is 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide.

Molecular Properties

Compound Name10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide
PubChem CID162698891
Molecular FormulaC46H31N4OP
Molecular Weight686.75 g/mol
Exact Mass686.22
IUPAC Name10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide
SMILESO=P1(c2ccccc2)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc2N1c1ccccc1
InChIInChI=1S/C46H31N4OP/c51-52(35-23-11-4-12-24-35)44-28-16-14-26-37(44)39-29-38-36-25-13-15-27-41(36)49(42(38)31-43(39)50(52)34-21-9-3-10-22-34)45-30-40(32-17-5-1-6-18-32)47-46(48-45)33-19-7-2-8-20-33/h1-31H
InChIKeyAOAAPFWCVMOCEN-UHFFFAOYSA-N
XLogP10.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.75
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide with MolForge

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Related Compounds

5-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-11-phenylphosphindolo[3,2-b]carbazole 11-oxide
CID 121310206
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 134168850
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole;7-phenyl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]indolo[2,3-b]carbazole
CID 158545960
5-phenyl-11-[6-phenyl-2-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]indolo[3,2-b]carbazole
CID 139496867
16-(2,6-diphenylpyrimidin-4-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122465610
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
24'-(2,6-diphenylpyrimidin-4-yl)spiro[14-silatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene-14,8'-24-aza-8-silahexacyclo[13.11.0.02,7.09,14.017,25.018,23]hexacosa-1(15),2,4,6,9,11,13,16,18,20,22,25-dodecaene]
CID 162503276
5-(2,6-diphenylpyrimidin-4-yl)-15,15-dimethyl-25-phenyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 118242820
9-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-6-phenylpyrimidin-4-yl]carbazole
CID 145299212
12-[2-(6-carbazol-9-yl-2-phenylpyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 162363133
3-[9-(2,6-diphenylpyrimidin-4-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-(9-phenylcarbazol-3-yl)carbazole
CID 88866627
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511179

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide?
The IUPAC name of 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide (CID 162698891) is 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide.
What is the SMILES notation for 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide?
The canonical SMILES for 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide is O=P1(c2ccccc2)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc2N1c1ccccc1.
What is the InChIKey of 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide?
The InChIKey is AOAAPFWCVMOCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N4OP/c51-52(35-23-11-4-12-24-35)44-28-16-14-26-37(44)39-29-38-36-25-13-15-27-41(36)49(42(38)31-43(39)50(52)34-21-9-3-10-22-34)45-30-40(32-17-5-1-6-18-32)47-46(48-45)33-19-7-2-8-20-33/h1-31H.
What are the key properties of 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide?
10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide has a molecular weight of 686.75 g/mol, XLogP of 10.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-diphenylpyrimidin-4-yl)-14,15-diphenyl-10,14-diaza-15λ5-phosphapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene 15-oxide is sourced from PubChem (CID 162698891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).