CID 158356635

C90H87B4Br2F7N21O9S — CID 158356635

IUPAC—
SMILESC.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2n1.CB(O)NCC(=O)Nc1nc2c(cc1Br)c(-c1ccncc1)c(-c1ccc(F)cc1)n2C.CO.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CN)nc21.O=CC(F)(F)F.[B]=NS
InChIInChI=1S/C22H20BBrFN5O2.C22H21BFN5O2.C21H19BFN5O2.C21H17BrFN5O.C2HF3O.CH4O.CH4.BHNS/c1-23(32)27-12-18(31)28-21-17(24)11-16-19(13-7-9-26-10-8-13)20(30(2)22(16)29-21)14-3-5-15(25)6-4-14;1-23(31)26-13-19(30)27-18-8-7-17-20(14-9-11-25-12-10-14)21(29(2)22(17)28-18)15-3-5-16(24)6-4-15;1-22(30)25-12-18(29)26-17-7-6-16-19(13-8-10-24-11-9-13)20(28-21(16)27-17)14-2-4-15(23)5-3-14;1-28-19(13-2-4-14(23)5-3-13)18(12-6-8-25-9-7-12)15-10-16(22)20(27-21(15)28)26-17(29)11-24;3-2(4,5)1-6;1-2;;1-2-3/h3-11,27,32H,12H2,1-2H3,(H,28,29,31);3-12,26,31H,13H2,1-2H3,(H,27,28,30);2-11,25,30H,12H2,1H3,(H2,26,27,28,29);2-10H,11,24H2,1H3,(H,26,27,29);1H;2H,1H3;1H4;3H
InChIKeyLAQZELACNQOBMM-UHFFFAOYSA-N
MW1974.93 g/mol
LogP15.27
Rot. Bonds22

About CID 158356635

CID 158356635 (PubChem CID 158356635) has the molecular formula C90H87B4Br2F7N21O9S and a molecular weight of 1974.93 g/mol.

Molecular Properties

Compound NameCID 158356635
PubChem CID158356635
Molecular FormulaC90H87B4Br2F7N21O9S
Molecular Weight1974.93 g/mol
Exact Mass1972.53
IUPAC Name—
SMILESC.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2n1.CB(O)NCC(=O)Nc1nc2c(cc1Br)c(-c1ccncc1)c(-c1ccc(F)cc1)n2C.CO.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CN)nc21.O=CC(F)(F)F.[B]=NS
InChIInChI=1S/C22H20BBrFN5O2.C22H21BFN5O2.C21H19BFN5O2.C21H17BrFN5O.C2HF3O.CH4O.CH4.BHNS/c1-23(32)27-12-18(31)28-21-17(24)11-16-19(13-7-9-26-10-8-13)20(30(2)22(16)29-21)14-3-5-15(25)6-4-14;1-23(31)26-13-19(30)27-18-8-7-17-20(14-9-11-25-12-10-14)21(29(2)22(17)28-18)15-3-5-16(24)6-4-15;1-22(30)25-12-18(29)26-17-7-6-16-19(13-8-10-24-11-9-13)20(28-21(16)27-17)14-2-4-15(23)5-3-14;1-28-19(13-2-4-14(23)5-3-13)18(12-6-8-25-9-7-12)15-10-16(22)20(27-21(15)28)26-17(29)11-24;3-2(4,5)1-6;1-2;;1-2-3/h3-11,27,32H,12H2,1-2H3,(H,28,29,31);3-12,26,31H,13H2,1-2H3,(H,27,28,30);2-11,25,30H,12H2,1H3,(H2,26,27,28,29);2-10H,11,24H2,1H3,(H,26,27,29);1H;2H,1H3;1H4;3H
InChIKeyLAQZELACNQOBMM-UHFFFAOYSA-N
XLogP15.27
TPSA422.56 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001974.93
LogP ≤ 515.27
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158356635?
The IUPAC name of CID 158356635 (CID 158356635) is not available.
What is the SMILES notation for CID 158356635?
The canonical SMILES for CID 158356635 is C.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1.CB(O)NCC(=O)Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2n1.CB(O)NCC(=O)Nc1nc2c(cc1Br)c(-c1ccncc1)c(-c1ccc(F)cc1)n2C.CO.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CN)nc21.O=CC(F)(F)F.[B]=NS.
What is the InChIKey of CID 158356635?
The InChIKey is LAQZELACNQOBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BBrFN5O2.C22H21BFN5O2.C21H19BFN5O2.C21H17BrFN5O.C2HF3O.CH4O.CH4.BHNS/c1-23(32)27-12-18(31)28-21-17(24)11-16-19(13-7-9-26-10-8-13)20(30(2)22(16)29-21)14-3-5-15(25)6-4-14;1-23(31)26-13-19(30)27-18-8-7-17-20(14-9-11-25-12-10-14)21(29(2)22(17)28-18)15-3-5-16(24)6-4-15;1-22(30)25-12-18(29)26-17-7-6-16-19(13-8-10-24-11-9-13)20(28-21(16)27-17)14-2-4-15(23)5-3-14;1-28-19(13-2-4-14(23)5-3-13)18(12-6-8-25-9-7-12)15-10-16(22)20(27-21(15)28)26-17(29)11-24;3-2(4,5)1-6;1-2;;1-2-3/h3-11,27,32H,12H2,1-2H3,(H,28,29,31);3-12,26,31H,13H2,1-2H3,(H,27,28,30);2-11,25,30H,12H2,1H3,(H2,26,27,28,29);2-10H,11,24H2,1H3,(H,26,27,29);1H;2H,1H3;1H4;3H.
What are the key properties of CID 158356635?
CID 158356635 has a molecular weight of 1974.93 g/mol, XLogP of 15.27, 22 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158356635 is sourced from PubChem (CID 158356635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).