CID 165077028

C58H72B4N8O22P2S2 — CID 165077028

IUPAC—

SMILESO=C=O.O=C=O.[B]P([B])O[C@@H]1C(N=[N+]=[N-])[C@@H](OC2C(C)O[C@H](O[C@@H]3C(COS(=O)(=O)NCc4ccccc4)O[C@H](OC4C(C)O[C@@H](C)C(C)[C@@H]4OCc4ccccc4)C(N=[N+]=[N-])[C@H]3OP([B])[B])C(C)[C@@H]2OCc2ccccc2)OC(COS(=O)(=O)NCc2ccccc2)[C@H]1OC

InChIInChI=1S/C56H72B4N8O18P2S2.2CO2/c1-33-35(3)78-36(4)48(46(33)74-29-40-23-15-9-16-24-40)82-56-45(66-68-62)53(86-88(59)60)51(43(81-56)32-77-90(71,72)64-28-39-21-13-8-14-22-39)84-54-34(2)47(75-30-41-25-17-10-18-26-41)49(37(5)79-54)83-55-44(65-67-61)52(85-87(57)58)50(73-6)42(80-55)31-76-89(69,70)63-27-38-19-11-7-12-20-38;2*2-1-3/h7-26,33-37,42-56,63-64H,27-32H2,1-6H3;;/t33?,34?,35-,36?,37?,42?,43?,44?,45?,46-,47-,48?,49?,50+,51+,52+,53+,54+,55+,56+;;/m0../s1

InChIKeyDMXCBZUWDWVMKC-RGYCDZTBSA-N

MW1402.58 g/mol

LogP5.79

Rot. Bonds31

About CID 165077028

CID 165077028 (PubChem CID 165077028) has the molecular formula C58H72B4N8O22P2S2 and a molecular weight of 1402.58 g/mol.

Molecular Properties

Compound Name	CID 165077028
PubChem CID	165077028
Molecular Formula	C58H72B4N8O22P2S2
Molecular Weight	1402.58 g/mol
Exact Mass	1402.41
IUPAC Name	—
SMILES	O=C=O.O=C=O.[B]P([B])O[C@@H]1C(N=[N+]=[N-])[C@@H](OC2C(C)O[C@H](O[C@@H]3C(COS(=O)(=O)NCc4ccccc4)O[C@H](OC4C(C)O[C@@H](C)C(C)[C@@H]4OCc4ccccc4)C(N=[N+]=[N-])[C@H]3OP([B])[B])C(C)[C@@H]2OCc2ccccc2)OC(COS(=O)(=O)NCc2ccccc2)[C@H]1OC
InChI	InChI=1S/C56H72B4N8O18P2S2.2CO2/c1-33-35(3)78-36(4)48(46(33)74-29-40-23-15-9-16-24-40)82-56-45(66-68-62)53(86-88(59)60)51(43(81-56)32-77-90(71,72)64-28-39-21-13-8-14-22-39)84-54-34(2)47(75-30-41-25-17-10-18-26-41)49(37(5)79-54)83-55-44(65-67-61)52(85-87(57)58)50(73-6)42(80-55)31-76-89(69,70)63-27-38-19-11-7-12-20-38;2*2-1-3/h7-26,33-37,42-56,63-64H,27-32H2,1-6H3;;/t33?,34?,35-,36?,37?,42?,43?,44?,45?,46-,47-,48?,49?,50+,51+,52+,53+,54+,55+,56+;;/m0../s1
InChIKey	DMXCBZUWDWVMKC-RGYCDZTBSA-N
XLogP	5.79
TPSA	387.36 Å²
H-Bond Donors	2
H-Bond Acceptors	24
Rotatable Bonds	31
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 165077028?

The IUPAC name of CID 165077028 (CID 165077028) is not available.

What is the SMILES notation for CID 165077028?

The canonical SMILES for CID 165077028 is O=C=O.O=C=O.[B]P([B])O[C@@H]1C(N=[N+]=[N-])[C@@H](OC2C(C)O[C@H](O[C@@H]3C(COS(=O)(=O)NCc4ccccc4)O[C@H](OC4C(C)O[C@@H](C)C(C)[C@@H]4OCc4ccccc4)C(N=[N+]=[N-])[C@H]3OP([B])[B])C(C)[C@@H]2OCc2ccccc2)OC(COS(=O)(=O)NCc2ccccc2)[C@H]1OC.

What is the InChIKey of CID 165077028?

The InChIKey is DMXCBZUWDWVMKC-RGYCDZTBSA-N. The full InChI is InChI=1S/C56H72B4N8O18P2S2.2CO2/c1-33-35(3)78-36(4)48(46(33)74-29-40-23-15-9-16-24-40)82-56-45(66-68-62)53(86-88(59)60)51(43(81-56)32-77-90(71,72)64-28-39-21-13-8-14-22-39)84-54-34(2)47(75-30-41-25-17-10-18-26-41)49(37(5)79-54)83-55-44(65-67-61)52(85-87(57)58)50(73-6)42(80-55)31-76-89(69,70)63-27-38-19-11-7-12-20-38;2*2-1-3/h7-26,33-37,42-56,63-64H,27-32H2,1-6H3;;/t33?,34?,35-,36?,37?,42?,43?,44?,45?,46-,47-,48?,49?,50+,51+,52+,53+,54+,55+,56+;;/m0../s1.

What are the key properties of CID 165077028?

CID 165077028 has a molecular weight of 1402.58 g/mol, XLogP of 5.79, 31 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165077028 is sourced from PubChem (CID 165077028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).