CID 163916242

C171H136B5Br2F2N2O4S2- — CID 163916242

IUPAC—
SMILESC.C.Cc1ccc(-c2ccc3ccccc3c2)cc1.OB(O)c1cccc2ccccc12.[2H]CF.[2H]CF.[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(B(O)O)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(Br)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[BH4-].[B]=NS.[B]=NS
InChIInChI=1S/C40H26.C24H17BO2.C24H15Br.C24H16.C17H14.C14H9Br.C14H10.C10H9BO2.2CH3F.2CH4.2BHNS.BH4/c1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34;26-25(27)24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18;25-24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18;1-4-12-20-17(8-1)11-7-15-23(20)24-21-13-5-2-9-18(21)16-19-10-3-6-14-22(19)24;1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-2;;;2*1-2-3;/h1-26H;1-15,26-27H;1-15H;1-16H;2-12H,1H3;1-9H;1-10H;1-7,12-13H;2*1H3;2*1H4;2*3H;1H4/q;;;;;;;;;;;;;;-1/i5D,6D,7D,8D,15D,16D,17D,18D;2*3D,4D,5D,6D,11D,12D,13D,14D;2D,3D,5D,6D,9D,10D,13D,14D,16D;;1D,2D,3D,4D,5D,6D,7D,8D,9D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D;;2*1D;;;;;
InChIKeyQVDCMZKJIQTBBG-MGKRWLPDSA-N
MW2653.31 g/mol
LogP45.62
Rot. Bonds9

About CID 163916242

CID 163916242 (PubChem CID 163916242) has the molecular formula C171H136B5Br2F2N2O4S2- and a molecular weight of 2653.31 g/mol.

Molecular Properties

Compound NameCID 163916242
PubChem CID163916242
Molecular FormulaC171H136B5Br2F2N2O4S2-
Molecular Weight2653.31 g/mol
Exact Mass2650.21
IUPAC Name—
SMILESC.C.Cc1ccc(-c2ccc3ccccc3c2)cc1.OB(O)c1cccc2ccccc12.[2H]CF.[2H]CF.[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(B(O)O)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(Br)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[BH4-].[B]=NS.[B]=NS
InChIInChI=1S/C40H26.C24H17BO2.C24H15Br.C24H16.C17H14.C14H9Br.C14H10.C10H9BO2.2CH3F.2CH4.2BHNS.BH4/c1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34;26-25(27)24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18;25-24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18;1-4-12-20-17(8-1)11-7-15-23(20)24-21-13-5-2-9-18(21)16-19-10-3-6-14-22(19)24;1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-2;;;2*1-2-3;/h1-26H;1-15,26-27H;1-15H;1-16H;2-12H,1H3;1-9H;1-10H;1-7,12-13H;2*1H3;2*1H4;2*3H;1H4/q;;;;;;;;;;;;;;-1/i5D,6D,7D,8D,15D,16D,17D,18D;2*3D,4D,5D,6D,11D,12D,13D,14D;2D,3D,5D,6D,9D,10D,13D,14D,16D;;1D,2D,3D,4D,5D,6D,7D,8D,9D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D;;2*1D;;;;;
InChIKeyQVDCMZKJIQTBBG-MGKRWLPDSA-N
XLogP45.62
TPSA105.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002653.31
LogP ≤ 545.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

boranuide;methane;2-(4-methylphenyl)naphthalene;(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)boronic acid;1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 159009457
9-bromo-1,2,3,4,5,6,7,8,10-nonadeuterioanthracene;naphthalen-2-ylboronic acid;1,2,3,4,5,6,7,8,9-nonadeuterio-10-naphthalen-2-ylanthracene
CID 158325339
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracene;(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-3-ylanthracen-9-yl)boronic acid
CID 158440418
1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene
CID 176726930
1,2,3,4,5,6,7,8-octadeuterio-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(2,3,4,6-tetradeuterio-5-naphthalen-1-ylphenyl)anthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)-10-(4-naphthalen-2-ylphenyl)anthracene
CID 161231985
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 155641522
1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene
CID 155641476
9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-naphthalen-2-ylanthracene;1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 164992403
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracene
CID 153473902
methane;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 142384743
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 155641769
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-(3-phenylphenyl)anthracene
CID 155641475

Frequently Asked Questions

What is the IUPAC name of CID 163916242?
The IUPAC name of CID 163916242 (CID 163916242) is not available.
What is the SMILES notation for CID 163916242?
The canonical SMILES for CID 163916242 is C.C.Cc1ccc(-c2ccc3ccccc3c2)cc1.OB(O)c1cccc2ccccc12.[2H]CF.[2H]CF.[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(B(O)O)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(Br)c2c1[2H].[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c(Br)c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[2H]c1c([2H])c([2H])c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].[BH4-].[B]=NS.[B]=NS.
What is the InChIKey of CID 163916242?
The InChIKey is QVDCMZKJIQTBBG-MGKRWLPDSA-N. The full InChI is InChI=1S/C40H26.C24H17BO2.C24H15Br.C24H16.C17H14.C14H9Br.C14H10.C10H9BO2.2CH3F.2CH4.2BHNS.BH4/c1-2-12-31-26-32(25-22-27(31)10-1)28-20-23-30(24-21-28)39-35-15-5-7-17-37(35)40(38-18-8-6-16-36(38)39)34-19-9-13-29-11-3-4-14-33(29)34;26-25(27)24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18;25-24-21-13-5-3-11-19(21)23(20-12-4-6-14-22(20)24)18-15-7-9-16-8-1-2-10-17(16)18;1-4-12-20-17(8-1)11-7-15-23(20)24-21-13-5-2-9-18(21)16-19-10-3-6-14-22(19)24;1-13-6-8-15(9-7-13)17-11-10-14-4-2-3-5-16(14)12-17;15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-2;;;2*1-2-3;/h1-26H;1-15,26-27H;1-15H;1-16H;2-12H,1H3;1-9H;1-10H;1-7,12-13H;2*1H3;2*1H4;2*3H;1H4/q;;;;;;;;;;;;;;-1/i5D,6D,7D,8D,15D,16D,17D,18D;2*3D,4D,5D,6D,11D,12D,13D,14D;2D,3D,5D,6D,9D,10D,13D,14D,16D;;1D,2D,3D,4D,5D,6D,7D,8D,9D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D;;2*1D;;;;;.
What are the key properties of CID 163916242?
CID 163916242 has a molecular weight of 2653.31 g/mol, XLogP of 45.62, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163916242 is sourced from PubChem (CID 163916242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).