CID 88904760

C36H36B4ClN9O6S — CID 88904760

IUPAC—

SMILES[B]NCCC[C@H](N[B])C(=O)OC[C@@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@H](CCCN[B])N[B]

InChIInChI=1S/C36H36B4ClN9O6S/c37-45-13-1-3-29(49-39)35(51)55-19-26(56-36(52)30(50-40)4-2-14-46-38)18-53-25-11-7-21(8-12-25)31-27(15-42)32(44)48-34(28(31)16-43)57-20-24-17-54-33(47-24)22-5-9-23(41)10-6-22/h5-12,17,26,29-30,45-46,49-50H,1-4,13-14,18-20H2,(H2,44,48)/t26-,29+,30+/m1/s1

InChIKeyTYXIHCCIIMPBEK-POLDFPFKSA-N

MW801.51 g/mol

LogP2.50

Rot. Bonds23

About CID 88904760

CID 88904760 (PubChem CID 88904760) has the molecular formula C36H36B4ClN9O6S and a molecular weight of 801.51 g/mol.

Molecular Properties

Compound Name	CID 88904760
PubChem CID	88904760
Molecular Formula	C36H36B4ClN9O6S
Molecular Weight	801.51 g/mol
Exact Mass	801.26
IUPAC Name	—
SMILES	[B]NCCC[C@H](N[B])C(=O)OC[C@@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@H](CCCN[B])N[B]
InChI	InChI=1S/C36H36B4ClN9O6S/c37-45-13-1-3-29(49-39)35(51)55-19-26(56-36(52)30(50-40)4-2-14-46-38)18-53-25-11-7-21(8-12-25)31-27(15-42)32(44)48-34(28(31)16-43)57-20-24-17-54-33(47-24)22-5-9-23(41)10-6-22/h5-12,17,26,29-30,45-46,49-50H,1-4,13-14,18-20H2,(H2,44,48)/t26-,29+,30+/m1/s1
InChIKey	TYXIHCCIIMPBEK-POLDFPFKSA-N
XLogP	2.50
TPSA	222.47 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	23
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.51
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 88904760?

The IUPAC name of CID 88904760 (CID 88904760) is not available.

What is the SMILES notation for CID 88904760?

The canonical SMILES for CID 88904760 is [B]NCCC[C@H](N[B])C(=O)OC[C@@H](COc1ccc(-c2c(C#N)c(N)nc(SCc3coc(-c4ccc(Cl)cc4)n3)c2C#N)cc1)OC(=O)[C@H](CCCN[B])N[B].

What is the InChIKey of CID 88904760?

The InChIKey is TYXIHCCIIMPBEK-POLDFPFKSA-N. The full InChI is InChI=1S/C36H36B4ClN9O6S/c37-45-13-1-3-29(49-39)35(51)55-19-26(56-36(52)30(50-40)4-2-14-46-38)18-53-25-11-7-21(8-12-25)31-27(15-42)32(44)48-34(28(31)16-43)57-20-24-17-54-33(47-24)22-5-9-23(41)10-6-22/h5-12,17,26,29-30,45-46,49-50H,1-4,13-14,18-20H2,(H2,44,48)/t26-,29+,30+/m1/s1.

What are the key properties of CID 88904760?

CID 88904760 has a molecular weight of 801.51 g/mol, XLogP of 2.50, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 88904760 is sourced from PubChem (CID 88904760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).