CID 159021512

C67H52BIrN3O2P- — CID 159021512

IUPAC—
SMILESCC(=O)CC(C)=O.[B]CP.[Ir].[c-]1cc2ccccc2cc1-c1ccc2c(-c3ccccc3)cccc2n1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.C25H16N.C5H8O2.CH4BP.Ir/c1-5-13-33-29(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;1-2-8-19(9-3-1)22-11-6-12-25-23(22)15-16-24(26-25)21-14-13-18-7-4-5-10-20(18)17-21;1-4(6)3-5(2)7;2-1-3;/h1-24H;1-13,15-17H;3H2,1-2H3;1,3H2;/q;-1;;;
InChIKeyNMTRPHPHELCYFA-UHFFFAOYSA-N
MW1165.17 g/mol
LogP16.61
Rot. Bonds7

About CID 159021512

CID 159021512 (PubChem CID 159021512) has the molecular formula C67H52BIrN3O2P- and a molecular weight of 1165.17 g/mol.

Molecular Properties

Compound NameCID 159021512
PubChem CID159021512
Molecular FormulaC67H52BIrN3O2P-
Molecular Weight1165.17 g/mol
Exact Mass1165.35
IUPAC Name—
SMILESCC(=O)CC(C)=O.[B]CP.[Ir].[c-]1cc2ccccc2cc1-c1ccc2c(-c3ccccc3)cccc2n1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.C25H16N.C5H8O2.CH4BP.Ir/c1-5-13-33-29(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;1-2-8-19(9-3-1)22-11-6-12-25-23(22)15-16-24(26-25)21-14-13-18-7-4-5-10-20(18)17-21;1-4(6)3-5(2)7;2-1-3;/h1-24H;1-13,15-17H;3H2,1-2H3;1,3H2;/q;-1;;;
InChIKeyNMTRPHPHELCYFA-UHFFFAOYSA-N
XLogP16.61
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.17
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole;5-[4-[4-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]benzo[b]carbazole
CID 162025172
9-[4-[2-(4-carbazol-9-ylphenyl)quinolin-4-yl]phenyl]carbazole
CID 90272257
3-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158169511
2-[9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole;2-[9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 158322806
3,9-bis(4-naphthalen-1-ylphenyl)carbazole;3-(4-naphthalen-1-ylphenyl)-9-(3-phenylphenyl)carbazole
CID 157309871
12-(4-naphthalen-1-ylphenyl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 142481953
2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-(4-naphthalen-1-ylphenyl)carbazole
CID 71287046
2-[4-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59500830
9-[4-[5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 121258076
9-(4-naphthalen-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)carbazole
CID 177074694
9-(4-naphthalen-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-6-phenylcarbazole
CID 177074708
9-[4-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-3-(4-naphthalen-1-ylphenyl)carbazole
CID 177074752

Frequently Asked Questions

What is the IUPAC name of CID 159021512?
The IUPAC name of CID 159021512 (CID 159021512) is not available.
What is the SMILES notation for CID 159021512?
The canonical SMILES for CID 159021512 is CC(=O)CC(C)=O.[B]CP.[Ir].[c-]1cc2ccccc2cc1-c1ccc2c(-c3ccccc3)cccc2n1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 159021512?
The InChIKey is NMTRPHPHELCYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2.C25H16N.C5H8O2.CH4BP.Ir/c1-5-13-33-29(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;1-2-8-19(9-3-1)22-11-6-12-25-23(22)15-16-24(26-25)21-14-13-18-7-4-5-10-20(18)17-21;1-4(6)3-5(2)7;2-1-3;/h1-24H;1-13,15-17H;3H2,1-2H3;1,3H2;/q;-1;;;.
What are the key properties of CID 159021512?
CID 159021512 has a molecular weight of 1165.17 g/mol, XLogP of 16.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159021512 is sourced from PubChem (CID 159021512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).