CID 159596669

C63H92B3N7O30Si — CID 159596669

IUPAC—

SMILESCC.CC.CC.[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCCN)c1.[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCCN=[N+]=[N-])c1.[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCC[Si](C)(C)C)c1

InChIInChI=1S/C21H30BNO10Si.C18H21BN4O10.C18H23BN2O10.3C2H6/c1-34(2,3)8-4-7-23-18(27)12-9-11(10-31-21(22)30)5-6-13(12)32-20-16(26)14(24)15(25)17(33-20)19(28)29;19-18(30)31-7-8-2-3-10(9(6-8)15(27)21-4-1-5-22-23-20)32-17-13(26)11(24)12(25)14(33-17)16(28)29;19-18(28)29-7-8-2-3-10(9(6-8)15(25)21-5-1-4-20)30-17-13(24)11(22)12(23)14(31-17)16(26)27;3*1-2/h5-6,9,14-17,20,24-26H,4,7-8,10H2,1-3H3,(H,23,27)(H,28,29);2-3,6,11-14,17,24-26H,1,4-5,7H2,(H,21,27)(H,28,29);2-3,6,11-14,17,22-24H,1,4-5,7,20H2,(H,21,25)(H,26,27);3*1-2H3/t14-,15-,16+,17-,20+;2*11-,12-,13+,14-,17+;;;/m000.../s1

InChIKeyPNJAGNAYGZWHJV-QQVNHRKWSA-N

MW1487.97 g/mol

LogP0.33

Rot. Bonds29

About CID 159596669

CID 159596669 (PubChem CID 159596669) has the molecular formula C63H92B3N7O30Si and a molecular weight of 1487.97 g/mol.

Molecular Properties

Compound Name	CID 159596669
PubChem CID	159596669
Molecular Formula	C63H92B3N7O30Si
Molecular Weight	1487.97 g/mol
Exact Mass	1487.59
IUPAC Name	—
SMILES	CC.CC.CC.[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCCN)c1.[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCCN=[N+]=[N-])c1.[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCC[Si](C)(C)C)c1
InChI	InChI=1S/C21H30BNO10Si.C18H21BN4O10.C18H23BN2O10.3C2H6/c1-34(2,3)8-4-7-23-18(27)12-9-11(10-31-21(22)30)5-6-13(12)32-20-16(26)14(24)15(25)17(33-20)19(28)29;19-18(30)31-7-8-2-3-10(9(6-8)15(27)21-4-1-5-22-23-20)32-17-13(26)11(24)12(25)14(33-17)16(28)29;19-18(28)29-7-8-2-3-10(9(6-8)15(25)21-5-1-4-20)30-17-13(24)11(22)12(23)14(31-17)16(26)27;31-2/h5-6,9,14-17,20,24-26H,4,7-8,10H2,1-3H3,(H,23,27)(H,28,29);2-3,6,11-14,17,24-26H,1,4-5,7H2,(H,21,27)(H,28,29);2-3,6,11-14,17,22-24H,1,4-5,7,20H2,(H,21,25)(H,26,27);31-2H3/t14-,15-,16+,17-,20+;2*11-,12-,13+,14-,17+;;;/m000.../s1
InChIKey	PNJAGNAYGZWHJV-QQVNHRKWSA-N
XLogP	0.33
TPSA	590.33 Å²
H-Bond Donors	16
H-Bond Acceptors	29
Rotatable Bonds	29
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.97
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159596669?

The IUPAC name of CID 159596669 (CID 159596669) is not available.

What is the SMILES notation for CID 159596669?

The canonical SMILES for CID 159596669 is CC.CC.CC.[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCCN)c1.[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCCN=[N+]=[N-])c1.[B]C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)NCCC[Si](C)(C)C)c1.

What is the InChIKey of CID 159596669?

The InChIKey is PNJAGNAYGZWHJV-QQVNHRKWSA-N. The full InChI is InChI=1S/C21H30BNO10Si.C18H21BN4O10.C18H23BN2O10.3C2H6/c1-34(2,3)8-4-7-23-18(27)12-9-11(10-31-21(22)30)5-6-13(12)32-20-16(26)14(24)15(25)17(33-20)19(28)29;19-18(30)31-7-8-2-3-10(9(6-8)15(27)21-4-1-5-22-23-20)32-17-13(26)11(24)12(25)14(33-17)16(28)29;19-18(28)29-7-8-2-3-10(9(6-8)15(25)21-5-1-4-20)30-17-13(24)11(22)12(23)14(31-17)16(26)27;3*1-2/h5-6,9,14-17,20,24-26H,4,7-8,10H2,1-3H3,(H,23,27)(H,28,29);2-3,6,11-14,17,24-26H,1,4-5,7H2,(H,21,27)(H,28,29);2-3,6,11-14,17,22-24H,1,4-5,7,20H2,(H,21,25)(H,26,27);3*1-2H3/t14-,15-,16+,17-,20+;2*11-,12-,13+,14-,17+;;;/m000.../s1.

What are the key properties of CID 159596669?

CID 159596669 has a molecular weight of 1487.97 g/mol, XLogP of 0.33, 29 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159596669 is sourced from PubChem (CID 159596669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).