bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)

C68H56B2N4Pt — CID 59459771

IUPACbis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)
SMILESCc1cc(C)c(B2c3cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c[c-]c3-c3ncccc32)c(C)c1.Cc1cc(C)c(B2c3cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c[c-]c3-c3ncccc32)c(C)c1.[Pt+2]
InChIInChI=1S/2C34H28BN2.Pt/c2*1-20-8-12-31-27(17-20)28-18-21(2)9-13-32(28)37(31)25-10-11-26-30(19-25)35(29-7-6-14-36-34(26)29)33-23(4)15-22(3)16-24(33)5;/h2*6-10,12-19H,1-5H3;/q2*-1;+2
InChIKeyZJUPDUROGMUENN-UHFFFAOYSA-N
MW1145.93 g/mol
LogP12.03
Rot. Bonds4

About bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)

bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) (PubChem CID 59459771) has the molecular formula C68H56B2N4Pt and a molecular weight of 1145.93 g/mol. Its IUPAC name is bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+).

Molecular Properties

Compound Namebis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)
PubChem CID59459771
Molecular FormulaC68H56B2N4Pt
Molecular Weight1145.93 g/mol
Exact Mass1145.43
IUPAC Namebis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)
SMILESCc1cc(C)c(B2c3cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c[c-]c3-c3ncccc32)c(C)c1.Cc1cc(C)c(B2c3cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c[c-]c3-c3ncccc32)c(C)c1.[Pt+2]
InChIInChI=1S/2C34H28BN2.Pt/c2*1-20-8-12-31-27(17-20)28-18-21(2)9-13-32(28)37(31)25-10-11-26-30(19-25)35(29-7-6-14-36-34(26)29)33-23(4)15-22(3)16-24(33)5;/h2*6-10,12-19H,1-5H3;/q2*-1;+2
InChIKeyZJUPDUROGMUENN-UHFFFAOYSA-N
XLogP12.03
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.93
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2,8-dimethyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 621659
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
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2-Methyl-5-[7-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)heptyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186425
2-Methyl-5-[8-(2-methylpyrido[4,3-b]indol-2-ium-5-yl)octyl]pyrido[4,3-b]indol-2-ium diiodide
CID 122186427
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CID 44126329
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CID 44126330
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
5-(9-Pyrido[4,3-b]indol-5-ylnonyl)pyrido[4,3-b]indole
CID 122186421
5-(6-Pyrido[4,3-b]indol-5-ylhexyl)pyrido[4,3-b]indole
CID 122186418
5-(7-Pyrido[4,3-b]indol-5-ylheptyl)pyrido[4,3-b]indole
CID 122186419

Frequently Asked Questions

What is the IUPAC name of bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)?
The IUPAC name of bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) (CID 59459771) is bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+).
What is the SMILES notation for bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)?
The canonical SMILES for bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) is Cc1cc(C)c(B2c3cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c[c-]c3-c3ncccc32)c(C)c1.Cc1cc(C)c(B2c3cc(-n4c5ccc(C)cc5c5cc(C)ccc54)c[c-]c3-c3ncccc32)c(C)c1.[Pt+2].
What is the InChIKey of bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)?
The InChIKey is ZJUPDUROGMUENN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H28BN2.Pt/c2*1-20-8-12-31-27(17-20)28-18-21(2)9-13-32(28)37(31)25-10-11-26-30(19-25)35(29-7-6-14-36-34(26)29)33-23(4)15-22(3)16-24(33)5;/h2*6-10,12-19H,1-5H3;/q2*-1;+2.
What are the key properties of bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+)?
bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) has a molecular weight of 1145.93 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-(3,6-dimethylcarbazol-9-yl)-5-(2,4,6-trimethylphenyl)-9H-[1]benzoborolo[3,2-b]pyridin-9-ide);platinum(2+) is sourced from PubChem (CID 59459771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).