7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+)

C102H52Br4Ir2N11O4-4 — CID 153434605

IUPAC7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+)
SMILESO=c1c2ccccc2nc2c(Br)c(-c3ccccc3-c3cc(-c4ccc[c-]c4-c4c[c-]c(-n5nc6ccccc6n5)[c-]c4)cc(-c4ccccc4-c4c[c-]n5c(=O)c6ccccc6nc5c4Br)c3)c[c-]n12.O=c1c2ccccc2nc2c(Br)c(-c3ccccc3-c3cccc(-c4ccccc4-c4c[c-]n5c(=O)c6ccccc6nc5c4Br)c3)c[c-]n12.[Ir+3].[Ir]
InChIInChI=1S/C60H30Br2N7O2.C42H22Br2N4O2.2Ir/c61-55-47(29-31-67-57(55)63-51-21-9-7-19-49(51)59(67)70)45-17-5-3-15-43(45)38-33-37(42-14-2-1-13-41(42)36-25-27-40(28-26-36)69-65-53-23-11-12-24-54(53)66-69)34-39(35-38)44-16-4-6-18-46(44)48-30-32-68-58(56(48)62)64-52-22-10-8-20-50(52)60(68)71;43-37-31(20-22-47-39(37)45-35-18-7-5-16-33(35)41(47)49)29-14-3-1-12-27(29)25-10-9-11-26(24-25)28-13-2-4-15-30(28)32-21-23-48-40(38(32)44)46-36-19-8-6-17-34(36)42(48)50;;/h1-12,14-26,29-30,33-35H;1-21,24H;;/q-5;-2;;+3
InChIKeyMSPJBSSTFDTVEO-UHFFFAOYSA-N
MW2199.66 g/mol
LogP23.07
Rot. Bonds11

About 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+)

7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+) (PubChem CID 153434605) has the molecular formula C102H52Br4Ir2N11O4-4 and a molecular weight of 2199.66 g/mol. Its IUPAC name is 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+).

Molecular Properties

Compound Name7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+)
PubChem CID153434605
Molecular FormulaC102H52Br4Ir2N11O4-4
Molecular Weight2199.66 g/mol
Exact Mass2196.02
IUPAC Name7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+)
SMILESO=c1c2ccccc2nc2c(Br)c(-c3ccccc3-c3cc(-c4ccc[c-]c4-c4c[c-]c(-n5nc6ccccc6n5)[c-]c4)cc(-c4ccccc4-c4c[c-]n5c(=O)c6ccccc6nc5c4Br)c3)c[c-]n12.O=c1c2ccccc2nc2c(Br)c(-c3ccccc3-c3cccc(-c4ccccc4-c4c[c-]n5c(=O)c6ccccc6nc5c4Br)c3)c[c-]n12.[Ir+3].[Ir]
InChIInChI=1S/C60H30Br2N7O2.C42H22Br2N4O2.2Ir/c61-55-47(29-31-67-57(55)63-51-21-9-7-19-49(51)59(67)70)45-17-5-3-15-43(45)38-33-37(42-14-2-1-13-41(42)36-25-27-40(28-26-36)69-65-53-23-11-12-24-54(53)66-69)34-39(35-38)44-16-4-6-18-46(44)48-30-32-68-58(56(48)62)64-52-22-10-8-20-50(52)60(68)71;43-37-31(20-22-47-39(37)45-35-18-7-5-16-33(35)41(47)49)29-14-3-1-12-27(29)25-10-9-11-26(24-25)28-13-2-4-15-30(28)32-21-23-48-40(38(32)44)46-36-19-8-6-17-34(36)42(48)50;;/h1-12,14-26,29-30,33-35H;1-21,24H;;/q-5;-2;;+3
InChIKeyMSPJBSSTFDTVEO-UHFFFAOYSA-N
XLogP23.07
TPSA168.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002199.66
LogP ≤ 523.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+) with MolForge

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Related Compounds

7-[2-[3-[2-[4-(benzotriazol-2-yl)phenyl]phenyl]-5-[2-(6-bromo-11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]-6-bromopyrido[2,1-b]quinazolin-11-one
CID 153434607
7-[2-[3,5-bis[2-(11-oxopyrido[2,1-b]quinazolin-7-yl)phenyl]phenyl]phenyl]pyrido[2,1-b]quinazolin-11-one
CID 134191367
2-[3,5-bis(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)-5-phenylphenyl]-3-phenylquinazolin-4-one;2-[3-(4-oxo-3-phenylquinazolin-2-yl)phenyl]-3-phenylquinazolin-4-one
CID 157300729
4-phenyl-2-[3-[2-[2-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]quinazoline
CID 167202663
9-[2-[3,5-bis[2-(8-bromo-4-tert-butyl-2-oxo-11H-pyrimido[2,1-a]isoquinolin-11-id-9-yl)phenyl]phenyl]phenyl]-8-bromo-4-tert-butyl-11H-pyrimido[2,1-a]isoquinolin-11-id-2-one;iridium(3+)
CID 140838622
6,8,17-tris(2-phenylphenyl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 135251949
2-[4-[2-[3,5-bis[2-(2-ethyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]benzene-6-id-1-yl]benzene-2,6-diid-1-yl]pyrimidine;2-[3-ethyl-4-[2-[3-[2-(2-ethyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;rhodium;rhodium(3+)
CID 153434536
CID 153434809
CID 153434809
tricyclo[6.6.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene
CID 101119071
3-[3,5-bis(4-oxo-2-phenylquinazolin-3-yl)phenyl]-2-phenylquinazolin-4-one
CID 121247436
ethane;2-(3-methylphenyl)-3-phenylquinazolin-4-one
CID 142888475
iridium;6-(2-phenylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604477

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+)?
The IUPAC name of 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+) (CID 153434605) is 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+).
What is the SMILES notation for 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+)?
The canonical SMILES for 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+) is O=c1c2ccccc2nc2c(Br)c(-c3ccccc3-c3cc(-c4ccc[c-]c4-c4c[c-]c(-n5nc6ccccc6n5)[c-]c4)cc(-c4ccccc4-c4c[c-]n5c(=O)c6ccccc6nc5c4Br)c3)c[c-]n12.O=c1c2ccccc2nc2c(Br)c(-c3ccccc3-c3cccc(-c4ccccc4-c4c[c-]n5c(=O)c6ccccc6nc5c4Br)c3)c[c-]n12.[Ir+3].[Ir].
What is the InChIKey of 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+)?
The InChIKey is MSPJBSSTFDTVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H30Br2N7O2.C42H22Br2N4O2.2Ir/c61-55-47(29-31-67-57(55)63-51-21-9-7-19-49(51)59(67)70)45-17-5-3-15-43(45)38-33-37(42-14-2-1-13-41(42)36-25-27-40(28-26-36)69-65-53-23-11-12-24-54(53)66-69)34-39(35-38)44-16-4-6-18-46(44)48-30-32-68-58(56(48)62)64-52-22-10-8-20-50(52)60(68)71;43-37-31(20-22-47-39(37)45-35-18-7-5-16-33(35)41(47)49)29-14-3-1-12-27(29)25-10-9-11-26(24-25)28-13-2-4-15-30(28)32-21-23-48-40(38(32)44)46-36-19-8-6-17-34(36)42(48)50;;/h1-12,14-26,29-30,33-35H;1-21,24H;;/q-5;-2;;+3.
What are the key properties of 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+)?
7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+) has a molecular weight of 2199.66 g/mol, XLogP of 23.07, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-[2-[4-(benzotriazol-2-yl)benzene-3,5-diid-1-yl]benzene-3-id-1-yl]-5-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-6-bromo-9H-pyrido[2,1-b]quinazolin-9-id-11-one;6-bromo-7-[2-[3-[2-(6-bromo-11-oxo-9H-pyrido[2,1-b]quinazolin-9-id-7-yl)phenyl]phenyl]phenyl]-9H-pyrido[2,1-b]quinazolin-9-id-11-one;iridium;iridium(3+) is sourced from PubChem (CID 153434605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).