CID 166550186

C36H48BN6O9P — CID 166550186

IUPAC—

SMILES[B]C1CC(OP(O)OCCCCCCNC(=O)CCC(=O)N2Cc3ccccc3-c3c(nnn3CCCC(N)C(=O)O)-c3ccccc32)C(COC)O1

InChIInChI=1S/C36H48BN6O9P/c1-49-23-30-29(21-31(37)51-30)52-53(48)50-20-9-3-2-8-18-39-32(44)16-17-33(45)42-22-24-11-4-5-12-25(24)35-34(26-13-6-7-15-28(26)42)40-41-43(35)19-10-14-27(38)36(46)47/h4-7,11-13,15,27,29-31,48H,2-3,8-10,14,16-23,38H2,1H3,(H,39,44)(H,46,47)

InChIKeyPJEVRZINZKTIDW-UHFFFAOYSA-N

MW750.60 g/mol

LogP3.66

Rot. Bonds20

About CID 166550186

CID 166550186 (PubChem CID 166550186) has the molecular formula C36H48BN6O9P and a molecular weight of 750.60 g/mol.

Molecular Properties

Compound Name	CID 166550186
PubChem CID	166550186
Molecular Formula	C36H48BN6O9P
Molecular Weight	750.60 g/mol
Exact Mass	750.33
IUPAC Name	—
SMILES	[B]C1CC(OP(O)OCCCCCCNC(=O)CCC(=O)N2Cc3ccccc3-c3c(nnn3CCCC(N)C(=O)O)-c3ccccc32)C(COC)O1
InChI	InChI=1S/C36H48BN6O9P/c1-49-23-30-29(21-31(37)51-30)52-53(48)50-20-9-3-2-8-18-39-32(44)16-17-33(45)42-22-24-11-4-5-12-25(24)35-34(26-13-6-7-15-28(26)42)40-41-43(35)19-10-14-27(38)36(46)47/h4-7,11-13,15,27,29-31,48H,2-3,8-10,14,16-23,38H2,1H3,(H,39,44)(H,46,47)
InChIKey	PJEVRZINZKTIDW-UHFFFAOYSA-N
XLogP	3.66
TPSA	200.59 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	20
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', '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 166550186?

The IUPAC name of CID 166550186 (CID 166550186) is not available.

What is the SMILES notation for CID 166550186?

The canonical SMILES for CID 166550186 is [B]C1CC(OP(O)OCCCCCCNC(=O)CCC(=O)N2Cc3ccccc3-c3c(nnn3CCCC(N)C(=O)O)-c3ccccc32)C(COC)O1.

What is the InChIKey of CID 166550186?

The InChIKey is PJEVRZINZKTIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48BN6O9P/c1-49-23-30-29(21-31(37)51-30)52-53(48)50-20-9-3-2-8-18-39-32(44)16-17-33(45)42-22-24-11-4-5-12-25(24)35-34(26-13-6-7-15-28(26)42)40-41-43(35)19-10-14-27(38)36(46)47/h4-7,11-13,15,27,29-31,48H,2-3,8-10,14,16-23,38H2,1H3,(H,39,44)(H,46,47).

What are the key properties of CID 166550186?

CID 166550186 has a molecular weight of 750.60 g/mol, XLogP of 3.66, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 166550186 is sourced from PubChem (CID 166550186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).