iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene

C45H33IrN2- — CID 158114634

IUPACiridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1cc(-c2cc[c-]c(-c4nccc5ccccc45)c2)cc2c1n3-c1ccccc1C2(C)C.[Ir]
InChIInChI=1S/C45H33N2.Ir/c1-44(2)36-18-9-10-19-38(36)47-39-21-20-33-32-16-7-8-17-35(32)45(3,4)41(33)40(39)34-25-30(26-37(44)43(34)47)28-13-11-14-29(24-28)42-31-15-6-5-12-27(31)22-23-46-42;/h5-13,15-26H,1-4H3;/q-1;
InChIKeyLAQXVJFKAWANMT-UHFFFAOYSA-N
MW793.99 g/mol
LogP11.41
Rot. Bonds2

About iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene

iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene (PubChem CID 158114634) has the molecular formula C45H33IrN2- and a molecular weight of 793.99 g/mol. Its IUPAC name is iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene.

Molecular Properties

Compound Nameiridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene
PubChem CID158114634
Molecular FormulaC45H33IrN2-
Molecular Weight793.99 g/mol
Exact Mass794.23
IUPAC Nameiridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1cc(-c2cc[c-]c(-c4nccc5ccccc45)c2)cc2c1n3-c1ccccc1C2(C)C.[Ir]
InChIInChI=1S/C45H33N2.Ir/c1-44(2)36-18-9-10-19-38(36)47-39-21-20-33-32-16-7-8-17-35(32)45(3,4)41(33)40(39)34-25-30(26-37(44)43(34)47)28-13-11-14-29(24-28)42-31-15-6-5-12-27(31)22-23-46-42;/h5-13,15-26H,1-4H3;/q-1;
InChIKeyLAQXVJFKAWANMT-UHFFFAOYSA-N
XLogP11.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.99
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene with MolForge

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Related Compounds

1-[3-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]isoquinoline;1-hydroxyethylideneoxidanium;iridium
CID 58986776
13,13-diphenyl-5-(3-quinolin-2-ylbenzene-4-id-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 157290679
iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 148825845
10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 147231749
iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107
1-(9,9-dimethyl-2H-fluoren-2-id-3-yl)isoquinoline;iridium;2-(3-phenylbenzene-6-id-1-yl)-1,3-benzothiazole
CID 155623895
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]isoquinoline
CID 53488142
13,13-dimethyl-5,10-dinaphthalen-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893315
1-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]isoquinoline
CID 59195043
5-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]-1-[3-[3,5-bis(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 59512917
1-(9,9-dimethylfluoren-1-yl)isoquinoline
CID 90835059
13,13-dimethyl-5-naphthalen-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892852

Frequently Asked Questions

What is the IUPAC name of iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene?
The IUPAC name of iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene (CID 158114634) is iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene.
What is the SMILES notation for iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene?
The canonical SMILES for iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene is CC1(C)c2ccccc2-c2ccc3c(c21)c1cc(-c2cc[c-]c(-c4nccc5ccccc45)c2)cc2c1n3-c1ccccc1C2(C)C.[Ir].
What is the InChIKey of iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene?
The InChIKey is LAQXVJFKAWANMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N2.Ir/c1-44(2)36-18-9-10-19-38(36)47-39-21-20-33-32-16-7-8-17-35(32)45(3,4)41(33)40(39)34-25-30(26-37(44)43(34)47)28-13-11-14-29(24-28)42-31-15-6-5-12-27(31)22-23-46-42;/h5-13,15-26H,1-4H3;/q-1;.
What are the key properties of iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene?
iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene has a molecular weight of 793.99 g/mol, XLogP of 11.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;25-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-4,4,22,22-tetramethyl-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene is sourced from PubChem (CID 158114634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).