CID 158668467

C78H56BN6P2Pt2+ — CID 158668467

IUPAC—
SMILESCC1=[N+]2Cn3c(C)ccc3C(c3ccccc3)=C2C=C1.[3H][Pt].[B]1PP1.[Pt+2].c1ccc(-c2c3nc(c(-c4ccccc4)c4[n-]c(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6[n-]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C60H36N4.C18H17N2.BH2P2.2Pt.H/c1-5-21-37(22-6-1)49-53-41-29-13-15-31-43(41)55(61-53)50(38-23-7-2-8-24-38)57-45-33-17-19-35-47(45)59(63-57)52(40-27-11-4-12-28-40)60-48-36-20-18-34-46(48)58(64-60)51(39-25-9-3-10-26-39)56-44-32-16-14-30-42(44)54(49)62-56;1-13-8-10-16-18(15-6-4-3-5-7-15)17-11-9-14(2)20(17)12-19(13)16;1-2-3-1;;;/h1-36H;3-11H,12H2,1-2H3;2-3H;;;/q-2;+1;;;+2;/b53-49-,54-49-,55-50-,56-51-,57-50-,58-51-,59-52-,60-52-;;;;;/i;;;;;1+2
InChIKeyOFIDNAKRVQAVJH-MSHXSRMESA-N
MW1542.27 g/mol
LogP19.32
Rot. Bonds5

About CID 158668467

CID 158668467 (PubChem CID 158668467) has the molecular formula C78H56BN6P2Pt2+ and a molecular weight of 1542.27 g/mol.

Molecular Properties

Compound NameCID 158668467
PubChem CID158668467
Molecular FormulaC78H56BN6P2Pt2+
Molecular Weight1542.27 g/mol
Exact Mass1541.35
IUPAC Name—
SMILESCC1=[N+]2Cn3c(C)ccc3C(c3ccccc3)=C2C=C1.[3H][Pt].[B]1PP1.[Pt+2].c1ccc(-c2c3nc(c(-c4ccccc4)c4[n-]c(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6[n-]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C60H36N4.C18H17N2.BH2P2.2Pt.H/c1-5-21-37(22-6-1)49-53-41-29-13-15-31-43(41)55(61-53)50(38-23-7-2-8-24-38)57-45-33-17-19-35-47(45)59(63-57)52(40-27-11-4-12-28-40)60-48-36-20-18-34-46(48)58(64-60)51(39-25-9-3-10-26-39)56-44-32-16-14-30-42(44)54(49)62-56;1-13-8-10-16-18(15-6-4-3-5-7-15)17-11-9-14(2)20(17)12-19(13)16;1-2-3-1;;;/h1-36H;3-11H,12H2,1-2H3;2-3H;;;/q-2;+1;;;+2;/b53-49-,54-49-,55-50-,56-51-,57-50-,58-51-,59-52-,60-52-;;;;;/i;;;;;1+2
InChIKeyOFIDNAKRVQAVJH-MSHXSRMESA-N
XLogP19.32
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.27
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

palladium(2+);2,11,20,29-tetraphenyl-41,43-diaza-42,44-diazanidadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4,6,8,10,12(43),13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosaene
CID 140733400
platinum(2+);2,11,17,23-tetraphenyl-31,33-diaza-32,34-diazanidaheptacyclo[22.6.1.13,10.112,16.118,22.04,9.025,30]tetratriaconta-1(31),2,4,6,8,10,12,14,16(33),17,19,21,23,25,27,29-hexadecaene
CID 162457410
palladium(2+);2,15,28,41-tetraphenyl-57,59-diaza-58,60-diazanidatetradecacyclo[40.14.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,56.045,54.047,52]hexaconta-1(57),2,4,6,8,10,12,14,16(59),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-nonacosaene
CID 140733392
5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecafluoro-2,11,20,29-tetraphenyl-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene;platinum(2+)
CID 164815606
platinum(2+);2,15,28,41-tetrakis(2,6-diphenylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
CID 153304953
palladium(2+);2,15,28,41-tetrakis(4-propylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
CID 153304917
platinum(2+);2,15,28,41-tetrapyridin-3-yl-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
CID 153305119
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CID 135022048
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CID 154625535
1-(2-methoxyphenyl)-3,4-diphenylisoquinoline
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9-(4-methylphenyl)-10-phenylanthracene
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9-(4-methylphenyl)-10-(4-tritiophenyl)anthracene
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Frequently Asked Questions

What is the IUPAC name of CID 158668467?
The IUPAC name of CID 158668467 (CID 158668467) is not available.
What is the SMILES notation for CID 158668467?
The canonical SMILES for CID 158668467 is CC1=[N+]2Cn3c(C)ccc3C(c3ccccc3)=C2C=C1.[3H][Pt].[B]1PP1.[Pt+2].c1ccc(-c2c3nc(c(-c4ccccc4)c4[n-]c(c(-c5ccccc5)c5nc(c(-c6ccccc6)c6[n-]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.
What is the InChIKey of CID 158668467?
The InChIKey is OFIDNAKRVQAVJH-MSHXSRMESA-N. The full InChI is InChI=1S/C60H36N4.C18H17N2.BH2P2.2Pt.H/c1-5-21-37(22-6-1)49-53-41-29-13-15-31-43(41)55(61-53)50(38-23-7-2-8-24-38)57-45-33-17-19-35-47(45)59(63-57)52(40-27-11-4-12-28-40)60-48-36-20-18-34-46(48)58(64-60)51(39-25-9-3-10-26-39)56-44-32-16-14-30-42(44)54(49)62-56;1-13-8-10-16-18(15-6-4-3-5-7-15)17-11-9-14(2)20(17)12-19(13)16;1-2-3-1;;;/h1-36H;3-11H,12H2,1-2H3;2-3H;;;/q-2;+1;;;+2;/b53-49-,54-49-,55-50-,56-51-,57-50-,58-51-,59-52-,60-52-;;;;;/i;;;;;1+2.
What are the key properties of CID 158668467?
CID 158668467 has a molecular weight of 1542.27 g/mol, XLogP of 19.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158668467 is sourced from PubChem (CID 158668467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).