CID 167632300

About CID 167632300

CID 167632300 (PubChem CID 167632300) has the molecular formula C98H172B6Cl3N8O17P and a molecular weight of 1948.75 g/mol.

Molecular Properties

Compound Name	CID 167632300
PubChem CID	167632300
Molecular Formula	C98H172B6Cl3N8O17P
Molecular Weight	1948.75 g/mol
Exact Mass	1947.28
IUPAC Name	—
SMILES	CCl.ClCc1ccccc1.[2H]C([3H])Cl.[2H]C[C@@]1(CO)CN(C(C)C)C[C@H]([B])O1.[2H]C[C@@]1(COCc2ccccc2)CN(C(C)C)C[C@H]([B])O1.[2H]C[C@@]1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CN(C(C)C)C[C@H]([B])O1.[3H]OC.[3H]OC.[3H]OC.[B][C@H]1CN(C(C)C)C[C@@](CC)(CO)O1.[B][C@H]1CN(C(C)C)C[C@@](CC)(COCc2ccccc2)O1.[B][C@H]1CN(C(C)C)C[C@@](CO)(COCc2ccccc2)O1
InChI	InChI=1S/C18H35BN3O3P.C17H26BNO2.C16H24BNO3.C16H24BNO2.C10H20BNO2.C9H18BNO2.C7H7Cl.2CH3Cl.3CH4O/c1-14(2)21-11-17(19)25-18(7,12-21)13-24-26(23-10-9-20-8)22(15(3)4)16(5)6;1-4-17(12-19(14(2)3)10-16(18)21-17)13-20-11-15-8-6-5-7-9-15;1-13(2)18-8-15(17)21-16(10-18,11-19)12-20-9-14-6-4-3-5-7-14;1-13(2)18-9-15(17)20-16(3,11-18)12-19-10-14-7-5-4-6-8-14;1-4-10(7-13)6-12(8(2)3)5-9(11)14-10;1-7(2)11-4-8(10)13-9(3,5-11)6-12;8-6-7-4-2-1-3-5-7;51-2/h14-17H,9-13H2,1-7H3;5-9,14,16H,4,10-13H2,1-3H3;3-7,13,15,19H,8-12H2,1-2H3;4-8,13,15H,9-12H2,1-3H3;8-9,13H,4-7H2,1-3H3;7-8,12H,4-6H2,1-3H3;1-5H,6H2;21H3;32H,1H3/t17-,18+,26?;16-,17+;15-,16-;15-,16+;9-,10+;8-,9+;;;;;;/m111111....../s1/i7D;;;3D;;3D;;1TD;;32T
InChIKey	QZOOOFBIPMMCTQ-ABSJTPBNSA-N
XLogP	12.53
TPSA	249.95 Å²
H-Bond Donors	6
H-Bond Acceptors	24
Rotatable Bonds	36
Heavy Atoms	133
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.75
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 167632300?

The IUPAC name of CID 167632300 (CID 167632300) is not available.

What is the SMILES notation for CID 167632300?

The canonical SMILES for CID 167632300 is CCl.ClCc1ccccc1.[2H]C([3H])Cl.[2H]C[C@@]1(CO)CN(C(C)C)C[C@H]([B])O1.[2H]C[C@@]1(COCc2ccccc2)CN(C(C)C)C[C@H]([B])O1.[2H]C[C@@]1(COP(OCC[N+]#[C-])N(C(C)C)C(C)C)CN(C(C)C)C[C@H]([B])O1.[3H]OC.[3H]OC.[3H]OC.[B][C@H]1CN(C(C)C)C[C@@](CC)(CO)O1.[B][C@H]1CN(C(C)C)C[C@@](CC)(COCc2ccccc2)O1.[B][C@H]1CN(C(C)C)C[C@@](CO)(COCc2ccccc2)O1.

What is the InChIKey of CID 167632300?

The InChIKey is QZOOOFBIPMMCTQ-ABSJTPBNSA-N. The full InChI is InChI=1S/C18H35BN3O3P.C17H26BNO2.C16H24BNO3.C16H24BNO2.C10H20BNO2.C9H18BNO2.C7H7Cl.2CH3Cl.3CH4O/c1-14(2)21-11-17(19)25-18(7,12-21)13-24-26(23-10-9-20-8)22(15(3)4)16(5)6;1-4-17(12-19(14(2)3)10-16(18)21-17)13-20-11-15-8-6-5-7-9-15;1-13(2)18-8-15(17)21-16(10-18,11-19)12-20-9-14-6-4-3-5-7-14;1-13(2)18-9-15(17)20-16(3,11-18)12-19-10-14-7-5-4-6-8-14;1-4-10(7-13)6-12(8(2)3)5-9(11)14-10;1-7(2)11-4-8(10)13-9(3,5-11)6-12;8-6-7-4-2-1-3-5-7;5*1-2/h14-17H,9-13H2,1-7H3;5-9,14,16H,4,10-13H2,1-3H3;3-7,13,15,19H,8-12H2,1-2H3;4-8,13,15H,9-12H2,1-3H3;8-9,13H,4-7H2,1-3H3;7-8,12H,4-6H2,1-3H3;1-5H,6H2;2*1H3;3*2H,1H3/t17-,18+,26?;16-,17+;15-,16-;15-,16+;9-,10+;8-,9+;;;;;;/m111111....../s1/i7D;;;3D;;3D;;1TD;;3*2T.

What are the key properties of CID 167632300?

CID 167632300 has a molecular weight of 1948.75 g/mol, XLogP of 12.53, 36 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167632300 is sourced from PubChem (CID 167632300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).