CID 162053986

C173H169B6N11O8Pt5-4 — CID 162053986

IUPAC—
SMILESC.C.C.C.C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1B1c2cccnc2-c2[c-]ccnc21.CC(C)c1cccc(C(C)C)c1B1c2ccn[c-]c2-c2ncccc21.Cc1cc(C)c(B2c3cc(-c4ccccc4)c[c-]c3-c3ncccc32)c(C)c1.O=C(O)c1ccccn1.[Pt+2].[Pt].[Pt].[Pt].[Pt].[c-]1cc(-c2ccccc2)cc2c1-c1ncccc1B2c1ccccc1.[c-]1ccnc2c1-c1ncccc1B2c1c2ccccc2cc2ccccc12.[c-]1cncc2c1-c1ncccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C28H18BN2.C26H21BN.C24H14BN2.C23H15BN.2C22H22BN2.C6H5NO2.3C5H8O2.7CH4.5Pt/c1-3-9-20(10-4-1)22-13-7-14-23(21-11-5-2-6-12-21)27(22)29-25-15-8-17-31-28(25)24-16-18-30-19-26(24)29;1-17-14-18(2)25(19(3)15-17)27-23-10-7-13-28-26(23)22-12-11-21(16-24(22)27)20-8-5-4-6-9-20;1-3-9-18-16(7-1)15-17-8-2-4-10-19(17)22(18)25-21-12-6-13-26-23(21)20-11-5-14-27-24(20)25;1-3-8-17(9-4-1)18-13-14-20-22(16-18)24(19-10-5-2-6-11-19)21-12-7-15-25-23(20)21;1-14(2)16-8-5-9-17(15(3)4)20(16)23-19-11-7-12-24-21(19)18-10-6-13-25-22(18)23;1-14(2)16-7-5-8-17(15(3)4)21(16)23-19-10-12-24-13-18(19)22-20(23)9-6-11-25-22;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;;;;;;;/h1-15,17-19H;4-11,13-16H,1-3H3;1-10,12-15H;1-13,15-16H;5-9,11-15H,1-4H3;5-12,14-15H,1-4H3;1-4H,(H,8,9);3*3,6H,1-2H3;7*1H4;;;;;/q6*-1;;;;;;;;;;;;;;;;+2
InChIKeyYBSKURUOXNCHTJ-UHFFFAOYSA-N
MW3570.59 g/mol
LogP28.58
Rot. Bonds18

About CID 162053986

CID 162053986 (PubChem CID 162053986) has the molecular formula C173H169B6N11O8Pt5-4 and a molecular weight of 3570.59 g/mol.

Molecular Properties

Compound NameCID 162053986
PubChem CID162053986
Molecular FormulaC173H169B6N11O8Pt5-4
Molecular Weight3570.59 g/mol
Exact Mass3569.20
IUPAC Name—
SMILESC.C.C.C.C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1B1c2cccnc2-c2[c-]ccnc21.CC(C)c1cccc(C(C)C)c1B1c2ccn[c-]c2-c2ncccc21.Cc1cc(C)c(B2c3cc(-c4ccccc4)c[c-]c3-c3ncccc32)c(C)c1.O=C(O)c1ccccn1.[Pt+2].[Pt].[Pt].[Pt].[Pt].[c-]1cc(-c2ccccc2)cc2c1-c1ncccc1B2c1ccccc1.[c-]1ccnc2c1-c1ncccc1B2c1c2ccccc2cc2ccccc12.[c-]1cncc2c1-c1ncccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C28H18BN2.C26H21BN.C24H14BN2.C23H15BN.2C22H22BN2.C6H5NO2.3C5H8O2.7CH4.5Pt/c1-3-9-20(10-4-1)22-13-7-14-23(21-11-5-2-6-12-21)27(22)29-25-15-8-17-31-28(25)24-16-18-30-19-26(24)29;1-17-14-18(2)25(19(3)15-17)27-23-10-7-13-28-26(23)22-12-11-21(16-24(22)27)20-8-5-4-6-9-20;1-3-9-18-16(7-1)15-17-8-2-4-10-19(17)22(18)25-21-12-6-13-26-23(21)20-11-5-14-27-24(20)25;1-3-8-17(9-4-1)18-13-14-20-22(16-18)24(19-10-5-2-6-11-19)21-12-7-15-25-23(20)21;1-14(2)16-8-5-9-17(15(3)4)20(16)23-19-11-7-12-24-21(19)18-10-6-13-25-22(18)23;1-14(2)16-7-5-8-17(15(3)4)21(16)23-19-10-12-24-13-18(19)22-20(23)9-6-11-25-22;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;;;;;;;/h1-15,17-19H;4-11,13-16H,1-3H3;1-10,12-15H;1-13,15-16H;5-9,11-15H,1-4H3;5-12,14-15H,1-4H3;1-4H,(H,8,9);3*3,6H,1-2H3;7*1H4;;;;;/q6*-1;;;;;;;;;;;;;;;;+2
InChIKeyYBSKURUOXNCHTJ-UHFFFAOYSA-N
XLogP28.58
TPSA290.99 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003570.59
LogP ≤ 528.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-(3,6-dimethylcarbazol-9-yl)-5-[2,6-di(propan-2-yl)phenyl]-9H-[1]benzoborolo[3,2-b]pyridin-9-ide;5,7-diphenyl-9H-pyrido[3,2-b]indol-9-ide;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);7-naphthalen-1-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;pyridine-2-carboxylic acid;N,N,5-triphenyl-9H-pyrido[3,2-b]indol-9-id-7-amine
CID 158615516
CID 162189177
CID 162189177
bis(7-carbazol-9-yl-5-[2,6-di(propan-2-yl)phenyl]-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);bis(5-[2,6-di(propan-2-yl)phenyl]-N,N-diphenyl-9H-[1]benzoborolo[3,2-b]pyridin-9-id-7-amine);bis(5-[2,6-di(propan-2-yl)phenyl]-7-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);bis(5-naphthalen-1-yl-7-(trifluoromethyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);tetrakis(platinum(2+))
CID 161188922
CID 157159390
CID 157159390
3-(2H-azulen-2-id-1-yl)-2H-pyridin-2-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59661438
4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid
CID 77413550
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;3,5-diphenyl-2-phenylpyrazine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 158305909
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 158403336
5-[(1S)-cyclohexa-2,4-dien-1-yl]-3-phenyl-2-phenylpyrazine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;1-phenylisoquinoline;2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 159060068
5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium
CID 146957225
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319

Frequently Asked Questions

What is the IUPAC name of CID 162053986?
The IUPAC name of CID 162053986 (CID 162053986) is not available.
What is the SMILES notation for CID 162053986?
The canonical SMILES for CID 162053986 is C.C.C.C.C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1B1c2cccnc2-c2[c-]ccnc21.CC(C)c1cccc(C(C)C)c1B1c2ccn[c-]c2-c2ncccc21.Cc1cc(C)c(B2c3cc(-c4ccccc4)c[c-]c3-c3ncccc32)c(C)c1.O=C(O)c1ccccn1.[Pt+2].[Pt].[Pt].[Pt].[Pt].[c-]1cc(-c2ccccc2)cc2c1-c1ncccc1B2c1ccccc1.[c-]1ccnc2c1-c1ncccc1B2c1c2ccccc2cc2ccccc12.[c-]1cncc2c1-c1ncccc1B2c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of CID 162053986?
The InChIKey is YBSKURUOXNCHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BN2.C26H21BN.C24H14BN2.C23H15BN.2C22H22BN2.C6H5NO2.3C5H8O2.7CH4.5Pt/c1-3-9-20(10-4-1)22-13-7-14-23(21-11-5-2-6-12-21)27(22)29-25-15-8-17-31-28(25)24-16-18-30-19-26(24)29;1-17-14-18(2)25(19(3)15-17)27-23-10-7-13-28-26(23)22-12-11-21(16-24(22)27)20-8-5-4-6-9-20;1-3-9-18-16(7-1)15-17-8-2-4-10-19(17)22(18)25-21-12-6-13-26-23(21)20-11-5-14-27-24(20)25;1-3-8-17(9-4-1)18-13-14-20-22(16-18)24(19-10-5-2-6-11-19)21-12-7-15-25-23(20)21;1-14(2)16-8-5-9-17(15(3)4)20(16)23-19-11-7-12-24-21(19)18-10-6-13-25-22(18)23;1-14(2)16-7-5-8-17(15(3)4)21(16)23-19-10-12-24-13-18(19)22-20(23)9-6-11-25-22;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;;;;;;;/h1-15,17-19H;4-11,13-16H,1-3H3;1-10,12-15H;1-13,15-16H;5-9,11-15H,1-4H3;5-12,14-15H,1-4H3;1-4H,(H,8,9);3*3,6H,1-2H3;7*1H4;;;;;/q6*-1;;;;;;;;;;;;;;;;+2.
What are the key properties of CID 162053986?
CID 162053986 has a molecular weight of 3570.59 g/mol, XLogP of 28.58, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162053986 is sourced from PubChem (CID 162053986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).