2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide

C78H55N16O2P2+ — CID 89066399

IUPAC2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(c2ccc([P+]3(O)N(c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc4N3c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)N(c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)c2ccccc2N1c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C78H55N16O2P2/c95-97(91(75-83-67(53-29-9-1-10-30-53)79-68(84-75)54-31-11-2-12-32-54)63-45-25-26-46-64(63)92(97)76-85-69(55-33-13-3-14-34-55)80-70(86-76)56-35-15-4-16-36-56)61-49-51-62(52-50-61)98(96)93(77-87-71(57-37-17-5-18-38-57)81-72(88-77)58-39-19-6-20-40-58)65-47-27-28-48-66(65)94(98)78-89-73(59-41-21-7-22-42-59)82-74(90-78)60-43-23-8-24-44-60/h1-7,9-23,25-52,95H,8,24H2/q+1
InChIKeyQHGOYLIHIGYDAD-UHFFFAOYSA-N
MW1310.36 g/mol
LogP17.01
Rot. Bonds14

About 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide

2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 89066399) has the molecular formula C78H55N16O2P2+ and a molecular weight of 1310.36 g/mol. Its IUPAC name is 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

Compound Name2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
PubChem CID89066399
Molecular FormulaC78H55N16O2P2+
Molecular Weight1310.36 g/mol
Exact Mass1309.42
IUPAC Name2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(c2ccc([P+]3(O)N(c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc4N3c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)N(c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)c2ccccc2N1c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C78H55N16O2P2/c95-97(91(75-83-67(53-29-9-1-10-30-53)79-68(84-75)54-31-11-2-12-32-54)63-45-25-26-46-64(63)92(97)76-85-69(55-33-13-3-14-34-55)80-70(86-76)56-35-15-4-16-36-56)61-49-51-62(52-50-61)98(96)93(77-87-71(57-37-17-5-18-38-57)81-72(88-77)58-39-19-6-20-40-58)65-47-27-28-48-66(65)94(98)78-89-73(59-41-21-7-22-42-59)82-74(90-78)60-43-23-8-24-44-60/h1-7,9-23,25-52,95H,8,24H2/q+1
InChIKeyQHGOYLIHIGYDAD-UHFFFAOYSA-N
XLogP17.01
TPSA204.94 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.36
LogP ≤ 517.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?
The IUPAC name of 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 89066399) is 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide.
What is the SMILES notation for 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?
The canonical SMILES for 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(c2ccc([P+]3(O)N(c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4ccccc4N3c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)N(c2nc(C3=CCCC=C3)nc(-c3ccccc3)n2)c2ccccc2N1c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?
The InChIKey is QHGOYLIHIGYDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H55N16O2P2/c95-97(91(75-83-67(53-29-9-1-10-30-53)79-68(84-75)54-31-11-2-12-32-54)63-45-25-26-46-64(63)92(97)76-85-69(55-33-13-3-14-34-55)80-70(86-76)56-35-15-4-16-36-56)61-49-51-62(52-50-61)98(96)93(77-87-71(57-37-17-5-18-38-57)81-72(88-77)58-39-19-6-20-40-58)65-47-27-28-48-66(65)94(98)78-89-73(59-41-21-7-22-42-59)82-74(90-78)60-43-23-8-24-44-60/h1-7,9-23,25-52,95H,8,24H2/q+1.
What are the key properties of 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide?
2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 1310.36 g/mol, XLogP of 17.01, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 89066399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).