CID 157067210

C110H106B2Br6N18NaO15S — CID 157067210

IUPAC—

SMILESCC1(C)OB(c2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)OC1(C)C.Cn1cc(Br)c2c(CBr)ccnc21.Cn1cc(Br)c2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.Cn1cc(Br)c2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.Cn1ccc2c(C=O)ccnc21.Cn1ccc2c(CO)ccnc21.O=Cc1ccnc2[nH]ccc12.O=S(Br)Br.[B].[H-].[Na+]

InChIInChI=1S/2C26H23BrN4O3.C23H27BN2O5.C9H8Br2N2.C9H10N2O.C9H8N2O.C8H6N2O.B.Br2OS.Na.H/c2*1-30-12-20(27)23-15(6-8-28-25(23)30)10-16-11-19-24(18-5-3-2-4-17(16)18)29-14-31(26(19)33)21-7-9-34-13-22(21)32;1-22(2)23(3,4)31-24(30-22)17-11-16-20(15-8-6-5-7-14(15)17)25-13-26(21(16)28)18-9-10-29-12-19(18)27;1-13-5-7(11)8-6(4-10)2-3-12-9(8)13;2*1-11-5-3-8-7(6-12)2-4-10-9(8)11;11-5-6-1-3-9-8-7(6)2-4-10-8;;1-4(2)3;;/h2*2-6,8,11-12,14,21-22,32H,7,9-10,13H2,1H3;5-8,11,13,18-19,27H,9-10,12H2,1-4H3;2-3,5H,4H2,1H3;2-5,12H,6H2,1H3;2-6H,1H3;1-5H,(H,9,10);;;;/q;;;;;;;;;+1;-1/t2*21-,22-;18-,19-;;;;;;;;/m000......../s1

InChIKeyPZRFLJXPFFFLGQ-GQESFPSNSA-N

MW2476.27 g/mol

LogP15.54

Rot. Bonds12

About CID 157067210

CID 157067210 (PubChem CID 157067210) has the molecular formula C110H106B2Br6N18NaO15S and a molecular weight of 2476.27 g/mol.

Molecular Properties

Compound Name	CID 157067210
PubChem CID	157067210
Molecular Formula	C110H106B2Br6N18NaO15S
Molecular Weight	2476.27 g/mol
Exact Mass	2469.30
IUPAC Name	—
SMILES	CC1(C)OB(c2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)OC1(C)C.Cn1cc(Br)c2c(CBr)ccnc21.Cn1cc(Br)c2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.Cn1cc(Br)c2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.Cn1ccc2c(C=O)ccnc21.Cn1ccc2c(CO)ccnc21.O=Cc1ccnc2[nH]ccc12.O=S(Br)Br.[B].[H-].[Na+]
InChI	InChI=1S/2C26H23BrN4O3.C23H27BN2O5.C9H8Br2N2.C9H10N2O.C9H8N2O.C8H6N2O.B.Br2OS.Na.H/c21-30-12-20(27)23-15(6-8-28-25(23)30)10-16-11-19-24(18-5-3-2-4-17(16)18)29-14-31(26(19)33)21-7-9-34-13-22(21)32;1-22(2)23(3,4)31-24(30-22)17-11-16-20(15-8-6-5-7-14(15)17)25-13-26(21(16)28)18-9-10-29-12-19(18)27;1-13-5-7(11)8-6(4-10)2-3-12-9(8)13;21-11-5-3-8-7(6-12)2-4-10-9(8)11;11-5-6-1-3-9-8-7(6)2-4-10-8;;1-4(2)3;;/h22-6,8,11-12,14,21-22,32H,7,9-10,13H2,1H3;5-8,11,13,18-19,27H,9-10,12H2,1-4H3;2-3,5H,4H2,1H3;2-5,12H,6H2,1H3;2-6H,1H3;1-5H,(H,9,10);;;;/q;;;;;;;;;+1;-1/t221-,22-;18-,19-;;;;;;;;/m000......../s1
InChIKey	PZRFLJXPFFFLGQ-GQESFPSNSA-N
XLogP	15.54
TPSA	400.73 Å²
H-Bond Donors	5
H-Bond Acceptors	32
Rotatable Bonds	12
Heavy Atoms	153
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2476.27
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157067210?

The IUPAC name of CID 157067210 (CID 157067210) is not available.

What is the SMILES notation for CID 157067210?

The canonical SMILES for CID 157067210 is CC1(C)OB(c2cc3c(=O)n([C@H]4CCOC[C@@H]4O)cnc3c3ccccc23)OC1(C)C.Cn1cc(Br)c2c(CBr)ccnc21.Cn1cc(Br)c2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.Cn1cc(Br)c2c(Cc3cc4c(=O)n([C@H]5CCOC[C@@H]5O)cnc4c4ccccc34)ccnc21.Cn1ccc2c(C=O)ccnc21.Cn1ccc2c(CO)ccnc21.O=Cc1ccnc2[nH]ccc12.O=S(Br)Br.[B].[H-].[Na+].

What is the InChIKey of CID 157067210?

The InChIKey is PZRFLJXPFFFLGQ-GQESFPSNSA-N. The full InChI is InChI=1S/2C26H23BrN4O3.C23H27BN2O5.C9H8Br2N2.C9H10N2O.C9H8N2O.C8H6N2O.B.Br2OS.Na.H/c2*1-30-12-20(27)23-15(6-8-28-25(23)30)10-16-11-19-24(18-5-3-2-4-17(16)18)29-14-31(26(19)33)21-7-9-34-13-22(21)32;1-22(2)23(3,4)31-24(30-22)17-11-16-20(15-8-6-5-7-14(15)17)25-13-26(21(16)28)18-9-10-29-12-19(18)27;1-13-5-7(11)8-6(4-10)2-3-12-9(8)13;2*1-11-5-3-8-7(6-12)2-4-10-9(8)11;11-5-6-1-3-9-8-7(6)2-4-10-8;;1-4(2)3;;/h2*2-6,8,11-12,14,21-22,32H,7,9-10,13H2,1H3;5-8,11,13,18-19,27H,9-10,12H2,1-4H3;2-3,5H,4H2,1H3;2-5,12H,6H2,1H3;2-6H,1H3;1-5H,(H,9,10);;;;/q;;;;;;;;;+1;-1/t2*21-,22-;18-,19-;;;;;;;;/m000......../s1.

What are the key properties of CID 157067210?

CID 157067210 has a molecular weight of 2476.27 g/mol, XLogP of 15.54, 12 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157067210 is sourced from PubChem (CID 157067210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).