CID 161354293

C320H246F4Ir10N18-18 — CID 161354293

IUPAC—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cc(-c2cc[c-]c(-c3ccccn3)c2)c(C)cc1CCCCCc1cc(C)c(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1C.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccc(C3(c4ccc(-c5cc[c-]c(-c6nccc7ccccc67)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1ccccn1.[c-]1ccc(CCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1ccccn1.[c-]1ccc(CCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1ccccn1.[c-]1ccc(CCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C51H32N2.C47H42N2.3C30H24N2.2C19H16N.4C18H13FN.2C11H8N.10Ir/c1-2-16-44-37(11-1)30-32-53-50(44)41-15-10-13-39(34-41)36-24-28-43(29-25-36)51(47-19-5-3-17-45(47)46-18-4-6-20-48(46)51)42-26-22-35(23-27-42)38-12-9-14-40(33-38)49-21-7-8-31-52-49;1-32-28-44(39-17-12-19-41(30-39)46-22-10-11-24-48-46)34(3)26-37(32)15-6-5-7-16-38-27-35(4)45(29-33(38)2)40-18-13-20-42(31-40)47-43-21-9-8-14-36(43)23-25-49-47;3*1(9-23-11-7-14-26(21-23)29-17-5-6-19-31-29)2-10-24-12-8-15-27(22-24)30-28-16-4-3-13-25(28)18-20-32-30;2*1-14-9-10-15(2)18(12-14)16-6-5-7-17(13-16)19-8-3-4-11-20-19;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;;;/h1-13,16-34H;8-14,17-18,21-31H,5-7,15-16H2,1-4H3;3*3-8,11-13,16-22H,1-2,9-10H2;2*3-6,8-13H,1-2H3;4*3-5,7-10H,1-2H3;2*1-6,8-9H;;;;;;;;;;/q5*-2;8*-1;;;;;;;;;;
InChIKeyAMMOVVDBLSQJGT-UHFFFAOYSA-N
MW6341.78 g/mol
LogP78.40
Rot. Bonds43

About CID 161354293

CID 161354293 (PubChem CID 161354293) has the molecular formula C320H246F4Ir10N18-18 and a molecular weight of 6341.78 g/mol.

Molecular Properties

Compound NameCID 161354293
PubChem CID161354293
Molecular FormulaC320H246F4Ir10N18-18
Molecular Weight6341.78 g/mol
Exact Mass6345.61
IUPAC Name—
SMILESCC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cc(-c2cc[c-]c(-c3ccccn3)c2)c(C)cc1CCCCCc1cc(C)c(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1C.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccc(C3(c4ccc(-c5cc[c-]c(-c6nccc7ccccc67)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1ccccn1.[c-]1ccc(CCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1ccccn1.[c-]1ccc(CCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1ccccn1.[c-]1ccc(CCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C51H32N2.C47H42N2.3C30H24N2.2C19H16N.4C18H13FN.2C11H8N.10Ir/c1-2-16-44-37(11-1)30-32-53-50(44)41-15-10-13-39(34-41)36-24-28-43(29-25-36)51(47-19-5-3-17-45(47)46-18-4-6-20-48(46)51)42-26-22-35(23-27-42)38-12-9-14-40(33-38)49-21-7-8-31-52-49;1-32-28-44(39-17-12-19-41(30-39)46-22-10-11-24-48-46)34(3)26-37(32)15-6-5-7-16-38-27-35(4)45(29-33(38)2)40-18-13-20-42(31-40)47-43-21-9-8-14-36(43)23-25-49-47;3*1(9-23-11-7-14-26(21-23)29-17-5-6-19-31-29)2-10-24-12-8-15-27(22-24)30-28-16-4-3-13-25(28)18-20-32-30;2*1-14-9-10-15(2)18(12-14)16-6-5-7-17(13-16)19-8-3-4-11-20-19;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;;;/h1-13,16-34H;8-14,17-18,21-31H,5-7,15-16H2,1-4H3;3*3-8,11-13,16-22H,1-2,9-10H2;2*3-6,8-13H,1-2H3;4*3-5,7-10H,1-2H3;2*1-6,8-9H;;;;;;;;;;/q5*-2;8*-1;;;;;;;;;;
InChIKeyAMMOVVDBLSQJGT-UHFFFAOYSA-N
XLogP78.40
TPSA232.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms352
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006341.78
LogP ≤ 578.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

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1-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]isoquinoline;iridium
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Frequently Asked Questions

What is the IUPAC name of CID 161354293?
The IUPAC name of CID 161354293 (CID 161354293) is not available.
What is the SMILES notation for CID 161354293?
The canonical SMILES for CID 161354293 is CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cc(-c2cc[c-]c(-c3ccccn3)c2)c(C)cc1CCCCCc1cc(C)c(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1C.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccc(C)c(-c2cc[c-]c(-c3ccccn3)c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccc(C3(c4ccc(-c5cc[c-]c(-c6nccc7ccccc67)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1-c1ccccn1.[c-]1ccc(CCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1ccccn1.[c-]1ccc(CCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1ccccn1.[c-]1ccc(CCCCc2cc[c-]c(-c3nccc4ccccc34)c2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 161354293?
The InChIKey is AMMOVVDBLSQJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2.C47H42N2.3C30H24N2.2C19H16N.4C18H13FN.2C11H8N.10Ir/c1-2-16-44-37(11-1)30-32-53-50(44)41-15-10-13-39(34-41)36-24-28-43(29-25-36)51(47-19-5-3-17-45(47)46-18-4-6-20-48(46)51)42-26-22-35(23-27-42)38-12-9-14-40(33-38)49-21-7-8-31-52-49;1-32-28-44(39-17-12-19-41(30-39)46-22-10-11-24-48-46)34(3)26-37(32)15-6-5-7-16-38-27-35(4)45(29-33(38)2)40-18-13-20-42(31-40)47-43-21-9-8-14-36(43)23-25-49-47;3*1(9-23-11-7-14-26(21-23)29-17-5-6-19-31-29)2-10-24-12-8-15-27(22-24)30-28-16-4-3-13-25(28)18-20-32-30;2*1-14-9-10-15(2)18(12-14)16-6-5-7-17(13-16)19-8-3-4-11-20-19;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;;;;;/h1-13,16-34H;8-14,17-18,21-31H,5-7,15-16H2,1-4H3;3*3-8,11-13,16-22H,1-2,9-10H2;2*3-6,8-13H,1-2H3;4*3-5,7-10H,1-2H3;2*1-6,8-9H;;;;;;;;;;/q5*-2;8*-1;;;;;;;;;;.
What are the key properties of CID 161354293?
CID 161354293 has a molecular weight of 6341.78 g/mol, XLogP of 78.40, 43 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161354293 is sourced from PubChem (CID 161354293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).