CID 162267285

C182H156AlB2IrN14O3P2Pt-4 — CID 162267285

IUPAC—
SMILESCCC1=C(CC)C2=NC1=Cc1[n-]c(c(CC)c1CC)C=C1[N-]C(C=c3[n-]c(c(CC)c3CC)=C2)C(CC)=C1CC.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[B]CP.[Ir].[Pt].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C44H32N2.C36H45N4.C36H24N2.C26H20N2.C11H8N.3C9H7NO.CH5BP.CH4BP.Al.Ir.Pt/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;2-1-3;;;/h1-32H;17-20,29H,9-16H2,1-8H3;1-24H;3-16H,1-2H3;1-6,8-9H;3*1-6,11H;3H2,1H3;1,3H2;;;/q;-3;;;-1;;;;;;+3;;/p-3
InChIKeyGHFNNMBUAANCOK-UHFFFAOYSA-K
MW3085.19 g/mol
LogP45.05
Rot. Bonds27

About CID 162267285

CID 162267285 (PubChem CID 162267285) has the molecular formula C182H156AlB2IrN14O3P2Pt-4 and a molecular weight of 3085.19 g/mol.

Molecular Properties

Compound NameCID 162267285
PubChem CID162267285
Molecular FormulaC182H156AlB2IrN14O3P2Pt-4
Molecular Weight3085.19 g/mol
Exact Mass3084.13
IUPAC Name—
SMILESCCC1=C(CC)C2=NC1=Cc1[n-]c(c(CC)c1CC)C=C1[N-]C(C=c3[n-]c(c(CC)c3CC)=C2)C(CC)=C1CC.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[B]CP.[Ir].[Pt].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C44H32N2.C36H45N4.C36H24N2.C26H20N2.C11H8N.3C9H7NO.CH5BP.CH4BP.Al.Ir.Pt/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;2-1-3;;;/h1-32H;17-20,29H,9-16H2,1-8H3;1-24H;3-16H,1-2H3;1-6,8-9H;3*1-6,11H;3H2,1H3;1,3H2;;;/q;-3;;;-1;;;;;;+3;;/p-3
InChIKeyGHFNNMBUAANCOK-UHFFFAOYSA-K
XLogP45.05
TPSA176.03 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003085.19
LogP ≤ 545.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162267285?
The IUPAC name of CID 162267285 (CID 162267285) is not available.
What is the SMILES notation for CID 162267285?
The canonical SMILES for CID 162267285 is CCC1=C(CC)C2=NC1=Cc1[n-]c(c(CC)c1CC)C=C1[N-]C(C=c3[n-]c(c(CC)c3CC)=C2)C(CC)=C1CC.C[B]P.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[B]CP.[Ir].[Pt].[c-]1ccccc1-c1ccccn1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 162267285?
The InChIKey is GHFNNMBUAANCOK-UHFFFAOYSA-K. The full InChI is InChI=1S/C44H32N2.C36H45N4.C36H24N2.C26H20N2.C11H8N.3C9H7NO.CH5BP.CH4BP.Al.Ir.Pt/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-3;2-1-3;;;/h1-32H;17-20,29H,9-16H2,1-8H3;1-24H;3-16H,1-2H3;1-6,8-9H;3*1-6,11H;3H2,1H3;1,3H2;;;/q;-3;;;-1;;;;;;+3;;/p-3.
What are the key properties of CID 162267285?
CID 162267285 has a molecular weight of 3085.19 g/mol, XLogP of 45.05, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162267285 is sourced from PubChem (CID 162267285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).