CID 161169286

C117H141B2BrF3N21NaO11S4 — CID 161169286

IUPAC—
SMILESBrc1csc2c(-c3cccc4c3C=CC4)nc(N3CCOCC3)nc12.C1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CCOCC5)CC4)csc23)C1.C1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)csc23)C1.CC(C)(C)OC(=O)N1CCN(Cc2csc3c(-c4cccc5c4C=CC5)nc(N4CCOCC4)nc23)CC1.CC(C)(C)OC(=O)N1CC[NH+](CB(F)F)CC1.O=C1CCOCC1.[B].[C-]#N.[F-].[Na+]
InChIInChI=1S/C29H35N5O3S.C29H35N5O2S.C24H27N5OS.C19H16BrN3OS.C10H19BF2N2O2.C5H8O2.CN.B.FH.Na/c1-29(2,3)37-28(35)34-12-10-32(11-13-34)18-21-19-38-26-24(21)30-27(33-14-16-36-17-15-33)31-25(26)23-9-5-7-20-6-4-8-22(20)23;1-3-21-4-2-6-25(24(21)5-1)27-28-26(30-29(31-27)34-13-17-36-18-14-34)22(20-37-28)19-32-9-11-33(12-10-32)23-7-15-35-16-8-23;1-3-17-4-2-6-20(19(17)5-1)22-23-21(26-24(27-22)29-11-13-30-14-12-29)18(16-31-23)15-28-9-7-25-8-10-28;20-15-11-25-18-16(14-6-2-4-12-3-1-5-13(12)14)21-19(22-17(15)18)23-7-9-24-10-8-23;1-10(2,3)17-9(16)15-6-4-14(5-7-15)8-11(12)13;6-5-1-3-7-4-2-5;1-2;;;/h4-5,7-9,19H,6,10-18H2,1-3H3;1-2,4-6,20,23H,3,7-19H2;1-2,4-6,16,25H,3,7-15H2;1-2,4-6,11H,3,7-10H2;4-8H2,1-3H3;1-4H2;;;1H;/q;;;;;;-1;;;+1
InChIKeyJTPYQZQPSFCHIO-UHFFFAOYSA-N
MW2327.33 g/mol
LogP10.75
Rot. Bonds17

About CID 161169286

CID 161169286 (PubChem CID 161169286) has the molecular formula C117H141B2BrF3N21NaO11S4 and a molecular weight of 2327.33 g/mol.

Molecular Properties

Compound NameCID 161169286
PubChem CID161169286
Molecular FormulaC117H141B2BrF3N21NaO11S4
Molecular Weight2327.33 g/mol
Exact Mass2324.92
IUPAC Name—
SMILESBrc1csc2c(-c3cccc4c3C=CC4)nc(N3CCOCC3)nc12.C1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CCOCC5)CC4)csc23)C1.C1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)csc23)C1.CC(C)(C)OC(=O)N1CCN(Cc2csc3c(-c4cccc5c4C=CC5)nc(N4CCOCC4)nc23)CC1.CC(C)(C)OC(=O)N1CC[NH+](CB(F)F)CC1.O=C1CCOCC1.[B].[C-]#N.[F-].[Na+]
InChIInChI=1S/C29H35N5O3S.C29H35N5O2S.C24H27N5OS.C19H16BrN3OS.C10H19BF2N2O2.C5H8O2.CN.B.FH.Na/c1-29(2,3)37-28(35)34-12-10-32(11-13-34)18-21-19-38-26-24(21)30-27(33-14-16-36-17-15-33)31-25(26)23-9-5-7-20-6-4-8-22(20)23;1-3-21-4-2-6-25(24(21)5-1)27-28-26(30-29(31-27)34-13-17-36-18-14-34)22(20-37-28)19-32-9-11-33(12-10-32)23-7-15-35-16-8-23;1-3-17-4-2-6-20(19(17)5-1)22-23-21(26-24(27-22)29-11-13-30-14-12-29)18(16-31-23)15-28-9-7-25-8-10-28;20-15-11-25-18-16(14-6-2-4-12-3-1-5-13(12)14)21-19(22-17(15)18)23-7-9-24-10-8-23;1-10(2,3)17-9(16)15-6-4-14(5-7-15)8-11(12)13;6-5-1-3-7-4-2-5;1-2;;;/h4-5,7-9,19H,6,10-18H2,1-3H3;1-2,4-6,20,23H,3,7-19H2;1-2,4-6,16,25H,3,7-15H2;1-2,4-6,11H,3,7-10H2;4-8H2,1-3H3;1-4H2;;;1H;/q;;;;;;-1;;;+1
InChIKeyJTPYQZQPSFCHIO-UHFFFAOYSA-N
XLogP10.75
TPSA300.83 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds17
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002327.33
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161169286?
The IUPAC name of CID 161169286 (CID 161169286) is not available.
What is the SMILES notation for CID 161169286?
The canonical SMILES for CID 161169286 is Brc1csc2c(-c3cccc4c3C=CC4)nc(N3CCOCC3)nc12.C1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CCOCC5)CC4)csc23)C1.C1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)csc23)C1.CC(C)(C)OC(=O)N1CCN(Cc2csc3c(-c4cccc5c4C=CC5)nc(N4CCOCC4)nc23)CC1.CC(C)(C)OC(=O)N1CC[NH+](CB(F)F)CC1.O=C1CCOCC1.[B].[C-]#N.[F-].[Na+].
What is the InChIKey of CID 161169286?
The InChIKey is JTPYQZQPSFCHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S.C29H35N5O2S.C24H27N5OS.C19H16BrN3OS.C10H19BF2N2O2.C5H8O2.CN.B.FH.Na/c1-29(2,3)37-28(35)34-12-10-32(11-13-34)18-21-19-38-26-24(21)30-27(33-14-16-36-17-15-33)31-25(26)23-9-5-7-20-6-4-8-22(20)23;1-3-21-4-2-6-25(24(21)5-1)27-28-26(30-29(31-27)34-13-17-36-18-14-34)22(20-37-28)19-32-9-11-33(12-10-32)23-7-15-35-16-8-23;1-3-17-4-2-6-20(19(17)5-1)22-23-21(26-24(27-22)29-11-13-30-14-12-29)18(16-31-23)15-28-9-7-25-8-10-28;20-15-11-25-18-16(14-6-2-4-12-3-1-5-13(12)14)21-19(22-17(15)18)23-7-9-24-10-8-23;1-10(2,3)17-9(16)15-6-4-14(5-7-15)8-11(12)13;6-5-1-3-7-4-2-5;1-2;;;/h4-5,7-9,19H,6,10-18H2,1-3H3;1-2,4-6,20,23H,3,7-19H2;1-2,4-6,16,25H,3,7-15H2;1-2,4-6,11H,3,7-10H2;4-8H2,1-3H3;1-4H2;;;1H;/q;;;;;;-1;;;+1.
What are the key properties of CID 161169286?
CID 161169286 has a molecular weight of 2327.33 g/mol, XLogP of 10.75, 17 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161169286 is sourced from PubChem (CID 161169286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).