CID 158856419

C91H111BN10O5 — CID 158856419

IUPAC—
SMILESO=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/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/t3*11?,13?,15?,18-;;;/m000.../s1
InChIKeyFHYMWKXJWPZCID-XLOKZEPWSA-N
MW1435.77 g/mol
LogP18.76
Rot. Bonds15

About CID 158856419

CID 158856419 (PubChem CID 158856419) has the molecular formula C91H111BN10O5 and a molecular weight of 1435.77 g/mol.

Molecular Properties

Compound NameCID 158856419
PubChem CID158856419
Molecular FormulaC91H111BN10O5
Molecular Weight1435.77 g/mol
Exact Mass1434.88
IUPAC Name—
SMILESO=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/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/t3*11?,13?,15?,18-;;;/m000.../s1
InChIKeyFHYMWKXJWPZCID-XLOKZEPWSA-N
XLogP18.76
TPSA184.49 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.77
LogP ≤ 518.76
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 158856419?
The IUPAC name of CID 158856419 (CID 158856419) is not available.
What is the SMILES notation for CID 158856419?
The canonical SMILES for CID 158856419 is 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 158856419?
The InChIKey is FHYMWKXJWPZCID-XLOKZEPWSA-N. The full InChI is InChI=1S/4C18H22N2O.C18H20N2O.CH3B/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/t3*11?,13?,15?,18-;;;/m000.../s1.
What are the key properties of CID 158856419?
CID 158856419 has a molecular weight of 1435.77 g/mol, XLogP of 18.76, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158856419 is sourced from PubChem (CID 158856419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).