CID 165037475

C345H290Ir8N16O8-16 — CID 165037475

IUPAC—
SMILESCC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1c[c-]c(-c2cc(C)c(CC(C)(C)C)cn2)cc1.Cc1c[c-]c(-c2cc(CC(C)(C)C)c(CC(C)(C)C)cn2)cc1.Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1c[c-]c(-c2ccc(CC(C)(C)C)cn2)cc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C30H24NO.5C27H18NO.C22H30N.C18H22N.C17H20N.C14H14N.2C13H12N.C12H10N.C11H8N.8Ir/c3*1-30(2,3)18-19-15-16-31-26(17-19)25-10-6-9-23-24-14-13-21-12-11-20-7-4-5-8-22(20)27(21)29(24)32-28(23)25;5*1-16-14-24(28-15-17(16)2)23-9-5-8-21-22-13-12-19-11-10-18-6-3-4-7-20(18)25(19)27(22)29-26(21)23;1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h3*4-9,11-17H,18H2,1-3H3;5*3-8,10-15H,1-2H3;8-10,12,15H,13-14H2,1-7H3;6-8,10,12H,11H2,1-5H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;2*3-6,8-9H,1-2H3;2-5,7-9H,1H3;1-6,8-9H;;;;;;;;/q16*-1;;;;;;;;
InChIKeyGAZNGMVCPUSCGB-UHFFFAOYSA-N
MW6325.96 g/mol
LogP92.31
Rot. Bonds23

About CID 165037475

CID 165037475 (PubChem CID 165037475) has the molecular formula C345H290Ir8N16O8-16 and a molecular weight of 6325.96 g/mol.

Molecular Properties

Compound NameCID 165037475
PubChem CID165037475
Molecular FormulaC345H290Ir8N16O8-16
Molecular Weight6325.96 g/mol
Exact Mass6327.99
IUPAC Name—
SMILESCC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1c[c-]c(-c2cc(C)c(CC(C)(C)C)cn2)cc1.Cc1c[c-]c(-c2cc(CC(C)(C)C)c(CC(C)(C)C)cn2)cc1.Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1c[c-]c(-c2ccc(CC(C)(C)C)cn2)cc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/3C30H24NO.5C27H18NO.C22H30N.C18H22N.C17H20N.C14H14N.2C13H12N.C12H10N.C11H8N.8Ir/c3*1-30(2,3)18-19-15-16-31-26(17-19)25-10-6-9-23-24-14-13-21-12-11-20-7-4-5-8-22(20)27(21)29(24)32-28(23)25;5*1-16-14-24(28-15-17(16)2)23-9-5-8-21-22-13-12-19-11-10-18-6-3-4-7-20(18)25(19)27(22)29-26(21)23;1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h3*4-9,11-17H,18H2,1-3H3;5*3-8,10-15H,1-2H3;8-10,12,15H,13-14H2,1-7H3;6-8,10,12H,11H2,1-5H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;2*3-6,8-9H,1-2H3;2-5,7-9H,1H3;1-6,8-9H;;;;;;;;/q16*-1;;;;;;;;
InChIKeyGAZNGMVCPUSCGB-UHFFFAOYSA-N
XLogP92.31
TPSA311.36 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms377
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006325.96
LogP ≤ 592.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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Related Compounds

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CID 158763389
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CID 172522725
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522714
2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168830093
2-[4-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-(2,2-dimethylpropyl)-2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)pyridine;iridium
CID 162708867
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine
CID 172522984
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522654
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium
CID 172522904
CID 166044009
CID 166044009
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 155612078
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CID 164798183

Frequently Asked Questions

What is the IUPAC name of CID 165037475?
The IUPAC name of CID 165037475 (CID 165037475) is not available.
What is the SMILES notation for CID 165037475?
The canonical SMILES for CID 165037475 is CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.CC(C)(C)Cc1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)c1.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1c[c-]c(-c2cc(C)c(CC(C)(C)C)cn2)cc1.Cc1c[c-]c(-c2cc(CC(C)(C)C)c(CC(C)(C)C)cn2)cc1.Cc1c[c-]c(-c2ccc(C)cn2)cc1.Cc1c[c-]c(-c2ccc(CC(C)(C)C)cn2)cc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 165037475?
The InChIKey is GAZNGMVCPUSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H24NO.5C27H18NO.C22H30N.C18H22N.C17H20N.C14H14N.2C13H12N.C12H10N.C11H8N.8Ir/c3*1-30(2,3)18-19-15-16-31-26(17-19)25-10-6-9-23-24-14-13-21-12-11-20-7-4-5-8-22(20)27(21)29(24)32-28(23)25;5*1-16-14-24(28-15-17(16)2)23-9-5-8-21-22-13-12-19-11-10-18-6-3-4-7-20(18)25(19)27(22)29-26(21)23;1-16-8-10-17(11-9-16)20-12-18(13-21(2,3)4)19(15-23-20)14-22(5,6)7;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;/h3*4-9,11-17H,18H2,1-3H3;5*3-8,10-15H,1-2H3;8-10,12,15H,13-14H2,1-7H3;6-8,10,12H,11H2,1-5H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;2*3-6,8-9H,1-2H3;2-5,7-9H,1H3;1-6,8-9H;;;;;;;;/q16*-1;;;;;;;;.
What are the key properties of CID 165037475?
CID 165037475 has a molecular weight of 6325.96 g/mol, XLogP of 92.31, 23 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165037475 is sourced from PubChem (CID 165037475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).