CID 158253264

C196H147B5N22O8Pt5-10 — CID 158253264

IUPAC—
SMILESC[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)N3B(c5ccccc5-c5ccccc53)N4c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)OB(c3ccccc3)N4c3ccccn3)ccc2)c2ccccc21.Cc1cccc(C)c1B1Oc2ccc(Oc3[c-]c(-n4[c-][n+](C)c5ccccc54)ccc3)[c-]c2N1c1cc(C(C)(C)C)ccn1.Cc1cccc(C)c1B1Oc2ccc(Oc3[c-]c(-n4[c-][n+](C)c5ccccc54)ccc3)[c-]c2N1c1ccccn1.[Pt].[Pt].[Pt].[Pt].[Pt].[c-]1c(Oc2[c-]c3c(cc2)N(c2ccccc2)B(c2ccccc2)N3c2ccccn2)cccc1-n1[c-][n+](-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C54H36BN5O.C41H32BN5O.C37H33BN4O2.C33H25BN4O2.C31H21BN4O2.5Pt/c1-5-19-40(20-6-1)47-29-18-30-48(41-21-7-2-8-22-41)54(47)58-39-57(49-31-13-14-32-50(49)58)44-27-17-28-45(37-44)61-46-34-35-51-52(38-46)60(53-33-15-16-36-56-53)55(42-23-9-3-10-24-42)59(51)43-25-11-4-12-26-43;1-41(2,3)28-22-23-43-40(24-28)47-39-26-31(48-30-13-11-12-29(25-30)45-27-44(4)36-18-9-10-19-37(36)45)20-21-38(39)46-35-17-8-6-15-33(35)32-14-5-7-16-34(32)42(46)47;1-25-11-9-12-26(2)36(25)38-42(35-21-27(19-20-39-35)37(3,4)5)33-23-30(17-18-34(33)44-38)43-29-14-10-13-28(22-29)41-24-40(6)31-15-7-8-16-32(31)41;1-23-10-8-11-24(2)33(23)34-38(32-16-6-7-19-35-32)30-21-27(17-18-31(30)40-34)39-26-13-9-12-25(20-26)37-22-36(3)28-14-4-5-15-29(28)37;1-34-22-35(28-15-6-5-14-27(28)34)24-12-9-13-25(20-24)37-26-17-18-30-29(21-26)36(31-16-7-8-19-33-31)32(38-30)23-10-3-2-4-11-23;;;;;/h1-36H;5-24H,1-4H3;7-21H,1-6H3;4-19H,1-3H3;2-19H,1H3;;;;;/q5*-2;;;;;
InChIKeyYRBRLTSQNPAAMS-UHFFFAOYSA-N
MW3967.93 g/mol
LogP36.95
Rot. Bonds28

About CID 158253264

CID 158253264 (PubChem CID 158253264) has the molecular formula C196H147B5N22O8Pt5-10 and a molecular weight of 3967.93 g/mol.

Molecular Properties

Compound NameCID 158253264
PubChem CID158253264
Molecular FormulaC196H147B5N22O8Pt5-10
Molecular Weight3967.93 g/mol
Exact Mass3966.05
IUPAC Name—
SMILESC[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)N3B(c5ccccc5-c5ccccc53)N4c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)OB(c3ccccc3)N4c3ccccn3)ccc2)c2ccccc21.Cc1cccc(C)c1B1Oc2ccc(Oc3[c-]c(-n4[c-][n+](C)c5ccccc54)ccc3)[c-]c2N1c1cc(C(C)(C)C)ccn1.Cc1cccc(C)c1B1Oc2ccc(Oc3[c-]c(-n4[c-][n+](C)c5ccccc54)ccc3)[c-]c2N1c1ccccn1.[Pt].[Pt].[Pt].[Pt].[Pt].[c-]1c(Oc2[c-]c3c(cc2)N(c2ccccc2)B(c2ccccc2)N3c2ccccn2)cccc1-n1[c-][n+](-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C54H36BN5O.C41H32BN5O.C37H33BN4O2.C33H25BN4O2.C31H21BN4O2.5Pt/c1-5-19-40(20-6-1)47-29-18-30-48(41-21-7-2-8-22-41)54(47)58-39-57(49-31-13-14-32-50(49)58)44-27-17-28-45(37-44)61-46-34-35-51-52(38-46)60(53-33-15-16-36-56-53)55(42-23-9-3-10-24-42)59(51)43-25-11-4-12-26-43;1-41(2,3)28-22-23-43-40(24-28)47-39-26-31(48-30-13-11-12-29(25-30)45-27-44(4)36-18-9-10-19-37(36)45)20-21-38(39)46-35-17-8-6-15-33(35)32-14-5-7-16-34(32)42(46)47;1-25-11-9-12-26(2)36(25)38-42(35-21-27(19-20-39-35)37(3,4)5)33-23-30(17-18-34(33)44-38)43-29-14-10-13-28(22-29)41-24-40(6)31-15-7-8-16-32(31)41;1-23-10-8-11-24(2)33(23)34-38(32-16-6-7-19-35-32)30-21-27(17-18-31(30)40-34)39-26-13-9-12-25(20-26)37-22-36(3)28-14-4-5-15-29(28)37;1-34-22-35(28-15-6-5-14-27(28)34)24-12-9-13-25(20-24)37-26-17-18-30-29(21-26)36(31-16-7-8-19-33-31)32(38-30)23-10-3-2-4-11-23;;;;;/h1-36H;5-24H,1-4H3;7-21H,1-6H3;4-19H,1-3H3;2-19H,1H3;;;;;/q5*-2;;;;;
InChIKeyYRBRLTSQNPAAMS-UHFFFAOYSA-N
XLogP36.95
TPSA205.02 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003967.93
LogP ≤ 536.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 156623106
CID 156623106
CID 161150867
CID 161150867
3-(4-tert-butyl-2-pyridinyl)-5-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-2-(2,6-dimethylphenyl)-1-phenyl-4H-1,3,2-benzodiazaborol-4-ide;platinum
CID 156623015
3-[3-tert-butyl-5-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-6-id-1-yl]-2-(2,6-dimethylphenyl)-[1,3,2]oxazaborolo[4,5-b]pyridine;2-(2,6-dimethylphenyl)-3-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-[1,3,2]oxazaborolo[4,5-b]pyridine;3-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2-phenyl-[1,3,2]oxazaborolo[4,5-b]pyridine;platinum
CID 161276435
2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-1,3-bis(2-phenylphenyl)-1,3,2-benzodiazaborole;2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum
CID 163735237
6-benzo[b][1,4]benzoxaborinin-10-yl-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-1,3-bis(2-phenylphenyl)-1,3,2-benzodiazaborole;2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum
CID 163671032
27-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum
CID 166589282
CID 160660819
CID 160660819
CID 157143042
CID 157143042
3-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2-phenyl-[1,3,2]oxazaborolo[4,5-b]pyridine;platinum
CID 156623021
9-(4-tert-butyl-2-pyridinyl)-6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 166562634
2-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-5-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-4-id-1-yl]-1,3-diphenyl-1,3,2-benzodiazaborole;platinum
CID 162781996

Frequently Asked Questions

What is the IUPAC name of CID 158253264?
The IUPAC name of CID 158253264 (CID 158253264) is not available.
What is the SMILES notation for CID 158253264?
The canonical SMILES for CID 158253264 is C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)N3B(c5ccccc5-c5ccccc53)N4c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)OB(c3ccccc3)N4c3ccccn3)ccc2)c2ccccc21.Cc1cccc(C)c1B1Oc2ccc(Oc3[c-]c(-n4[c-][n+](C)c5ccccc54)ccc3)[c-]c2N1c1cc(C(C)(C)C)ccn1.Cc1cccc(C)c1B1Oc2ccc(Oc3[c-]c(-n4[c-][n+](C)c5ccccc54)ccc3)[c-]c2N1c1ccccn1.[Pt].[Pt].[Pt].[Pt].[Pt].[c-]1c(Oc2[c-]c3c(cc2)N(c2ccccc2)B(c2ccccc2)N3c2ccccn2)cccc1-n1[c-][n+](-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21.
What is the InChIKey of CID 158253264?
The InChIKey is YRBRLTSQNPAAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36BN5O.C41H32BN5O.C37H33BN4O2.C33H25BN4O2.C31H21BN4O2.5Pt/c1-5-19-40(20-6-1)47-29-18-30-48(41-21-7-2-8-22-41)54(47)58-39-57(49-31-13-14-32-50(49)58)44-27-17-28-45(37-44)61-46-34-35-51-52(38-46)60(53-33-15-16-36-56-53)55(42-23-9-3-10-24-42)59(51)43-25-11-4-12-26-43;1-41(2,3)28-22-23-43-40(24-28)47-39-26-31(48-30-13-11-12-29(25-30)45-27-44(4)36-18-9-10-19-37(36)45)20-21-38(39)46-35-17-8-6-15-33(35)32-14-5-7-16-34(32)42(46)47;1-25-11-9-12-26(2)36(25)38-42(35-21-27(19-20-39-35)37(3,4)5)33-23-30(17-18-34(33)44-38)43-29-14-10-13-28(22-29)41-24-40(6)31-15-7-8-16-32(31)41;1-23-10-8-11-24(2)33(23)34-38(32-16-6-7-19-35-32)30-21-27(17-18-31(30)40-34)39-26-13-9-12-25(20-26)37-22-36(3)28-14-4-5-15-29(28)37;1-34-22-35(28-15-6-5-14-27(28)34)24-12-9-13-25(20-24)37-26-17-18-30-29(21-26)36(31-16-7-8-19-33-31)32(38-30)23-10-3-2-4-11-23;;;;;/h1-36H;5-24H,1-4H3;7-21H,1-6H3;4-19H,1-3H3;2-19H,1H3;;;;;/q5*-2;;;;;.
What are the key properties of CID 158253264?
CID 158253264 has a molecular weight of 3967.93 g/mol, XLogP of 36.95, 28 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158253264 is sourced from PubChem (CID 158253264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).