CID 158416982

C286H289BBr3N27O10S2- — CID 158416982

IUPAC—
SMILESBrc1ccc2cccc3c2c1C=CN3.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=CN(c2ccccc2)c2cccc3cc4[nH]c5ccccc5c4c1c23.CBr.CBr.CC(C)(C)c1cc2cccnc2c2ncccc12.CC(C)(C)c1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.CC(C)(C)c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC(C)(C)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1.CC(C)(C)c1nc(-c2ccccc2)cc(-c2ccccc2)n1.CC(C)(C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CC(C)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CN1C=Cc2c(-c3ccccc3[N+](=O)[O-])ccc3cccc1c23.CN1C=Cc2c3c1cccc3cc1[nH]c3ccccc3c21.O=[N+]([O-])c1ccccc1-c1ccc2cccc3c2c1C=CN3.O=[N+]([O-])c1ccccc1-c1ccc2cccc3c2c1C=CN3c1ccccc1.O=[N+]([O-])c1ccccc1O[B]O.S.[SH-]
InChIInChI=1S/C26H24N2.C24H16N2O2.C24H16N2.2C23H22N2.C22H20N2.C20H20N2.C19H19N3.C19H14N2O2.C19H14N2.C18H12N2O2.C16H16N2.C12H8BrN.C6H5BNO4.2CH3Br.13CH4.2H2S/c1-26(2,3)22-16-10-15-21(17-22)25-27-23(19-11-6-4-7-12-19)18-24(28-25)20-13-8-5-9-14-20;27-26(28)22-11-5-4-10-20(22)19-14-13-17-7-6-12-23-24(17)21(19)15-16-25(23)18-8-2-1-3-9-18;1-2-8-17(9-3-1)26-14-13-19-23-16(7-6-12-22(23)26)15-21-24(19)18-10-4-5-11-20(18)25-21;1-23(2,3)18-11-9-10-17(16-18)22-24-20-14-7-8-15-21(20)25(22)19-12-5-4-6-13-19;1-23(2,3)18-13-15-19(16-14-18)25-21-12-8-7-11-20(21)24-22(25)17-9-5-4-6-10-17;1-16(2)17-12-14-18(15-13-17)22-23-20-10-6-7-11-21(20)24(22)19-8-4-3-5-9-19;1-20(2,3)19-21-17(15-10-6-4-7-11-15)14-18(22-19)16-12-8-5-9-13-16;1-19(2,3)18-21-16(14-10-6-4-7-11-14)20-17(22-18)15-12-8-5-9-13-15;1-20-12-11-16-14(15-6-2-3-7-17(15)21(22)23)10-9-13-5-4-8-18(20)19(13)16;1-21-10-9-14-18-12(5-4-8-17(18)21)11-16-19(14)13-6-2-3-7-15(13)20-16;21-20(22)17-7-2-1-5-14(17)13-9-8-12-4-3-6-16-18(12)15(13)10-11-19-16;1-16(2,3)13-10-11-6-4-8-17-14(11)15-12(13)7-5-9-18-15;13-10-5-4-8-2-1-3-11-12(8)9(10)6-7-14-11;9-7-12-6-4-2-1-3-5(6)8(10)11;2*1-2;;;;;;;;;;;;;;;/h4-18H,1-3H3;1-16H;1-15,25H;2*4-16H,1-3H3;3-16H,1-2H3;4-14H,1-3H3;4-13H,1-3H3;2-12H,1H3;2-11,20H,1H3;1-11,19H;4-10H,1-3H3;1-7,14H;1-4,9H;2*1H3;13*1H4;2*1H2/p-1
InChIKeyQZLCKKRZZCGCIY-UHFFFAOYSA-M
MW4579.29 g/mol
LogP80.57
Rot. Bonds25

About CID 158416982

CID 158416982 (PubChem CID 158416982) has the molecular formula C286H289BBr3N27O10S2- and a molecular weight of 4579.29 g/mol.

Molecular Properties

Compound NameCID 158416982
PubChem CID158416982
Molecular FormulaC286H289BBr3N27O10S2-
Molecular Weight4579.29 g/mol
Exact Mass4573.00
IUPAC Name—
SMILESBrc1ccc2cccc3c2c1C=CN3.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=CN(c2ccccc2)c2cccc3cc4[nH]c5ccccc5c4c1c23.CBr.CBr.CC(C)(C)c1cc2cccnc2c2ncccc12.CC(C)(C)c1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.CC(C)(C)c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC(C)(C)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1.CC(C)(C)c1nc(-c2ccccc2)cc(-c2ccccc2)n1.CC(C)(C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CC(C)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CN1C=Cc2c(-c3ccccc3[N+](=O)[O-])ccc3cccc1c23.CN1C=Cc2c3c1cccc3cc1[nH]c3ccccc3c21.O=[N+]([O-])c1ccccc1-c1ccc2cccc3c2c1C=CN3.O=[N+]([O-])c1ccccc1-c1ccc2cccc3c2c1C=CN3c1ccccc1.O=[N+]([O-])c1ccccc1O[B]O.S.[SH-]
InChIInChI=1S/C26H24N2.C24H16N2O2.C24H16N2.2C23H22N2.C22H20N2.C20H20N2.C19H19N3.C19H14N2O2.C19H14N2.C18H12N2O2.C16H16N2.C12H8BrN.C6H5BNO4.2CH3Br.13CH4.2H2S/c1-26(2,3)22-16-10-15-21(17-22)25-27-23(19-11-6-4-7-12-19)18-24(28-25)20-13-8-5-9-14-20;27-26(28)22-11-5-4-10-20(22)19-14-13-17-7-6-12-23-24(17)21(19)15-16-25(23)18-8-2-1-3-9-18;1-2-8-17(9-3-1)26-14-13-19-23-16(7-6-12-22(23)26)15-21-24(19)18-10-4-5-11-20(18)25-21;1-23(2,3)18-11-9-10-17(16-18)22-24-20-14-7-8-15-21(20)25(22)19-12-5-4-6-13-19;1-23(2,3)18-13-15-19(16-14-18)25-21-12-8-7-11-20(21)24-22(25)17-9-5-4-6-10-17;1-16(2)17-12-14-18(15-13-17)22-23-20-10-6-7-11-21(20)24(22)19-8-4-3-5-9-19;1-20(2,3)19-21-17(15-10-6-4-7-11-15)14-18(22-19)16-12-8-5-9-13-16;1-19(2,3)18-21-16(14-10-6-4-7-11-14)20-17(22-18)15-12-8-5-9-13-15;1-20-12-11-16-14(15-6-2-3-7-17(15)21(22)23)10-9-13-5-4-8-18(20)19(13)16;1-21-10-9-14-18-12(5-4-8-17(18)21)11-16-19(14)13-6-2-3-7-15(13)20-16;21-20(22)17-7-2-1-5-14(17)13-9-8-12-4-3-6-16-18(12)15(13)10-11-19-16;1-16(2,3)13-10-11-6-4-8-17-14(11)15-12(13)7-5-9-18-15;13-10-5-4-8-2-1-3-11-12(8)9(10)6-7-14-11;9-7-12-6-4-2-1-3-5(6)8(10)11;2*1-2;;;;;;;;;;;;;;;/h4-18H,1-3H3;1-16H;1-15,25H;2*4-16H,1-3H3;3-16H,1-2H3;4-14H,1-3H3;4-13H,1-3H3;2-12H,1H3;2-11,20H,1H3;1-11,19H;4-10H,1-3H3;1-7,14H;1-4,9H;2*1H3;13*1H4;2*1H2/p-1
InChIKeyQZLCKKRZZCGCIY-UHFFFAOYSA-M
XLogP80.57
TPSA440.09 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms329
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004579.29
LogP ≤ 580.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

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Frequently Asked Questions

What is the IUPAC name of CID 158416982?
The IUPAC name of CID 158416982 (CID 158416982) is not available.
What is the SMILES notation for CID 158416982?
The canonical SMILES for CID 158416982 is Brc1ccc2cccc3c2c1C=CN3.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=CN(c2ccccc2)c2cccc3cc4[nH]c5ccccc5c4c1c23.CBr.CBr.CC(C)(C)c1cc2cccnc2c2ncccc12.CC(C)(C)c1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.CC(C)(C)c1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC(C)(C)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1.CC(C)(C)c1nc(-c2ccccc2)cc(-c2ccccc2)n1.CC(C)(C)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.CC(C)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.CN1C=Cc2c(-c3ccccc3[N+](=O)[O-])ccc3cccc1c23.CN1C=Cc2c3c1cccc3cc1[nH]c3ccccc3c21.O=[N+]([O-])c1ccccc1-c1ccc2cccc3c2c1C=CN3.O=[N+]([O-])c1ccccc1-c1ccc2cccc3c2c1C=CN3c1ccccc1.O=[N+]([O-])c1ccccc1O[B]O.S.[SH-].
What is the InChIKey of CID 158416982?
The InChIKey is QZLCKKRZZCGCIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24N2.C24H16N2O2.C24H16N2.2C23H22N2.C22H20N2.C20H20N2.C19H19N3.C19H14N2O2.C19H14N2.C18H12N2O2.C16H16N2.C12H8BrN.C6H5BNO4.2CH3Br.13CH4.2H2S/c1-26(2,3)22-16-10-15-21(17-22)25-27-23(19-11-6-4-7-12-19)18-24(28-25)20-13-8-5-9-14-20;27-26(28)22-11-5-4-10-20(22)19-14-13-17-7-6-12-23-24(17)21(19)15-16-25(23)18-8-2-1-3-9-18;1-2-8-17(9-3-1)26-14-13-19-23-16(7-6-12-22(23)26)15-21-24(19)18-10-4-5-11-20(18)25-21;1-23(2,3)18-11-9-10-17(16-18)22-24-20-14-7-8-15-21(20)25(22)19-12-5-4-6-13-19;1-23(2,3)18-13-15-19(16-14-18)25-21-12-8-7-11-20(21)24-22(25)17-9-5-4-6-10-17;1-16(2)17-12-14-18(15-13-17)22-23-20-10-6-7-11-21(20)24(22)19-8-4-3-5-9-19;1-20(2,3)19-21-17(15-10-6-4-7-11-15)14-18(22-19)16-12-8-5-9-13-16;1-19(2,3)18-21-16(14-10-6-4-7-11-14)20-17(22-18)15-12-8-5-9-13-15;1-20-12-11-16-14(15-6-2-3-7-17(15)21(22)23)10-9-13-5-4-8-18(20)19(13)16;1-21-10-9-14-18-12(5-4-8-17(18)21)11-16-19(14)13-6-2-3-7-15(13)20-16;21-20(22)17-7-2-1-5-14(17)13-9-8-12-4-3-6-16-18(12)15(13)10-11-19-16;1-16(2,3)13-10-11-6-4-8-17-14(11)15-12(13)7-5-9-18-15;13-10-5-4-8-2-1-3-11-12(8)9(10)6-7-14-11;9-7-12-6-4-2-1-3-5(6)8(10)11;2*1-2;;;;;;;;;;;;;;;/h4-18H,1-3H3;1-16H;1-15,25H;2*4-16H,1-3H3;3-16H,1-2H3;4-14H,1-3H3;4-13H,1-3H3;2-12H,1H3;2-11,20H,1H3;1-11,19H;4-10H,1-3H3;1-7,14H;1-4,9H;2*1H3;13*1H4;2*1H2/p-1.
What are the key properties of CID 158416982?
CID 158416982 has a molecular weight of 4579.29 g/mol, XLogP of 80.57, 25 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158416982 is sourced from PubChem (CID 158416982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).