CID 159078854

C76H80BBr3N12NaO15S6 — CID 159078854

IUPAC—

SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.CO.O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCNCC3)n2)c2cc(Br)cnc21.[B-]OC(C)=O.[Na+]

InChIInChI=1S/C26H27BrN4O4S2.C22H21BrN4O2S2.C21H19BrN4O2S2.C4H6O4.C2H3BO2.CH4O.Na/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)24-29-22(16-36-24)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19;1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;22-15-10-17-18(19-13-29-21(25-19)14-6-8-23-9-7-14)12-26(20(17)24-11-15)30(27,28)16-4-2-1-3-5-16;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h4-8,13-17H,9-12H2,1-3H3;2-6,11-15H,7-10H2,1H3;1-5,10-14,23H,6-9H2;1-2H3;1H3;2H,1H3;/q;;;;-1;;+1

InChIKeyFPHTZQDQKVCCFI-UHFFFAOYSA-N

MW1867.46 g/mol

LogP12.14

Rot. Bonds12

About CID 159078854

CID 159078854 (PubChem CID 159078854) has the molecular formula C76H80BBr3N12NaO15S6 and a molecular weight of 1867.46 g/mol.

Molecular Properties

Compound Name	CID 159078854
PubChem CID	159078854
Molecular Formula	C76H80BBr3N12NaO15S6
Molecular Weight	1867.46 g/mol
Exact Mass	1863.17
IUPAC Name	—
SMILES	CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.CO.O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCNCC3)n2)c2cc(Br)cnc21.[B-]OC(C)=O.[Na+]
InChI	InChI=1S/C26H27BrN4O4S2.C22H21BrN4O2S2.C21H19BrN4O2S2.C4H6O4.C2H3BO2.CH4O.Na/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)24-29-22(16-36-24)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19;1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;22-15-10-17-18(19-13-29-21(25-19)14-6-8-23-9-7-14)12-26(20(17)24-11-15)30(27,28)16-4-2-1-3-5-16;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h4-8,13-17H,9-12H2,1-3H3;2-6,11-15H,7-10H2,1H3;1-5,10-14,23H,6-9H2;1-2H3;1H3;2H,1H3;/q;;;;-1;;+1
InChIKey	FPHTZQDQKVCCFI-UHFFFAOYSA-N
XLogP	12.14
TPSA	338.49 Å²
H-Bond Donors	2
H-Bond Acceptors	29
Rotatable Bonds	12
Heavy Atoms	114
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.46
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159078854?

The IUPAC name of CID 159078854 (CID 159078854) is not available.

What is the SMILES notation for CID 159078854?

The canonical SMILES for CID 159078854 is CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)cs2)CC1.CO.O=S(=O)(c1ccccc1)n1cc(-c2csc(C3CCNCC3)n2)c2cc(Br)cnc21.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 159078854?

The InChIKey is FPHTZQDQKVCCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4S2.C22H21BrN4O2S2.C21H19BrN4O2S2.C4H6O4.C2H3BO2.CH4O.Na/c1-26(2,3)35-25(32)30-11-9-17(10-12-30)24-29-22(16-36-24)21-15-31(23-20(21)13-18(27)14-28-23)37(33,34)19-7-5-4-6-8-19;1-26-9-7-15(8-10-26)22-25-20(14-30-22)19-13-27(21-18(19)11-16(23)12-24-21)31(28,29)17-5-3-2-4-6-17;22-15-10-17-18(19-13-29-21(25-19)14-6-8-23-9-7-14)12-26(20(17)24-11-15)30(27,28)16-4-2-1-3-5-16;1-3(5)7-8-4(2)6;1-2(4)5-3;1-2;/h4-8,13-17H,9-12H2,1-3H3;2-6,11-15H,7-10H2,1H3;1-5,10-14,23H,6-9H2;1-2H3;1H3;2H,1H3;/q;;;;-1;;+1.

What are the key properties of CID 159078854?

CID 159078854 has a molecular weight of 1867.46 g/mol, XLogP of 12.14, 12 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159078854 is sourced from PubChem (CID 159078854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).