CID 160925822

C96H131BN10O5 — CID 160925822

IUPAC—
SMILESC.C.C.C.C.O=C(c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.OC(c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.O[C@H](c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.O[C@H](c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.O[C@H](c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.[B]C
InChIInChI=1S/4C18H22N2O.C18H20N2O.CH3B.5CH4/c5*21-18(15-8-11-1-2-13(15)7-11)17-14(12-3-4-12)5-6-20-10-19-9-16(17)20;1-2;;;;;/h4*5-6,9-13,15,18,21H,1-4,7-8H2;5-6,9-13,15H,1-4,7-8H2;1H3;5*1H4/t3*11?,13?,15?,18-;;;;;;;;/m000......../s1
InChIKeyWXSXEXINXWRFCW-JOPXLNKBSA-N
MW1515.98 g/mol
LogP21.94
Rot. Bonds15

About CID 160925822

CID 160925822 (PubChem CID 160925822) has the molecular formula C96H131BN10O5 and a molecular weight of 1515.98 g/mol.

Molecular Properties

Compound NameCID 160925822
PubChem CID160925822
Molecular FormulaC96H131BN10O5
Molecular Weight1515.98 g/mol
Exact Mass1515.04
IUPAC Name—
SMILESC.C.C.C.C.O=C(c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.OC(c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.O[C@H](c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.O[C@H](c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.O[C@H](c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.[B]C
InChIInChI=1S/4C18H22N2O.C18H20N2O.CH3B.5CH4/c5*21-18(15-8-11-1-2-13(15)7-11)17-14(12-3-4-12)5-6-20-10-19-9-16(17)20;1-2;;;;;/h4*5-6,9-13,15,18,21H,1-4,7-8H2;5-6,9-13,15H,1-4,7-8H2;1H3;5*1H4/t3*11?,13?,15?,18-;;;;;;;;/m000......../s1
InChIKeyWXSXEXINXWRFCW-JOPXLNKBSA-N
XLogP21.94
TPSA184.49 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.98
LogP ≤ 521.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160925822?
The IUPAC name of CID 160925822 (CID 160925822) is not available.
What is the SMILES notation for CID 160925822?
The canonical SMILES for CID 160925822 is C.C.C.C.C.O=C(c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.OC(c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.O[C@H](c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.O[C@H](c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.O[C@H](c1c(C2CC2)ccn2cncc12)C1CC2CCC1C2.[B]C.
What is the InChIKey of CID 160925822?
The InChIKey is WXSXEXINXWRFCW-JOPXLNKBSA-N. The full InChI is InChI=1S/4C18H22N2O.C18H20N2O.CH3B.5CH4/c5*21-18(15-8-11-1-2-13(15)7-11)17-14(12-3-4-12)5-6-20-10-19-9-16(17)20;1-2;;;;;/h4*5-6,9-13,15,18,21H,1-4,7-8H2;5-6,9-13,15H,1-4,7-8H2;1H3;5*1H4/t3*11?,13?,15?,18-;;;;;;;;/m000......../s1.
What are the key properties of CID 160925822?
CID 160925822 has a molecular weight of 1515.98 g/mol, XLogP of 21.94, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160925822 is sourced from PubChem (CID 160925822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).