CID 91318518

C49H59B6N5O4 — CID 91318518

IUPAC—
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(C)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(N)cc32)cc1.[B]B([B])B([B])[B]
InChIInChI=1S/C25H30N2O2.C24H29N3O2.B6/c1-4-27(5-2)24(28)20-9-7-19(8-10-20)22-17-25(12-14-26-15-13-25)29-23-11-6-18(3)16-21(22)23;1-3-27(4-2)23(28)18-7-5-17(6-8-18)21-16-24(11-13-26-14-12-24)29-22-10-9-19(25)15-20(21)22;1-5(2)6(3)4/h6-11,16-17,26H,4-5,12-15H2,1-3H3;5-10,15-16,26H,3-4,11-14,25H2,1-2H3;
InChIKeyIUUKUYZGGITPMP-UHFFFAOYSA-N
MW846.91 g/mol
LogP5.84
Rot. Bonds9

About CID 91318518

CID 91318518 (PubChem CID 91318518) has the molecular formula C49H59B6N5O4 and a molecular weight of 846.91 g/mol.

Molecular Properties

Compound NameCID 91318518
PubChem CID91318518
Molecular FormulaC49H59B6N5O4
Molecular Weight846.91 g/mol
Exact Mass847.51
IUPAC Name—
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(C)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(N)cc32)cc1.[B]B([B])B([B])[B]
InChIInChI=1S/C25H30N2O2.C24H29N3O2.B6/c1-4-27(5-2)24(28)20-9-7-19(8-10-20)22-17-25(12-14-26-15-13-25)29-23-11-6-18(3)16-21(22)23;1-3-27(4-2)23(28)18-7-5-17(6-8-18)21-16-24(11-13-26-14-12-24)29-22-10-9-19(25)15-20(21)22;1-5(2)6(3)4/h6-11,16-17,26H,4-5,12-15H2,1-3H3;5-10,15-16,26H,3-4,11-14,25H2,1-2H3;
InChIKeyIUUKUYZGGITPMP-UHFFFAOYSA-N
XLogP5.84
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.91
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91318518?
The IUPAC name of CID 91318518 (CID 91318518) is not available.
What is the SMILES notation for CID 91318518?
The canonical SMILES for CID 91318518 is CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(C)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(N)cc32)cc1.[B]B([B])B([B])[B].
What is the InChIKey of CID 91318518?
The InChIKey is IUUKUYZGGITPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2.C24H29N3O2.B6/c1-4-27(5-2)24(28)20-9-7-19(8-10-20)22-17-25(12-14-26-15-13-25)29-23-11-6-18(3)16-21(22)23;1-3-27(4-2)23(28)18-7-5-17(6-8-18)21-16-24(11-13-26-14-12-24)29-22-10-9-19(25)15-20(21)22;1-5(2)6(3)4/h6-11,16-17,26H,4-5,12-15H2,1-3H3;5-10,15-16,26H,3-4,11-14,25H2,1-2H3;.
What are the key properties of CID 91318518?
CID 91318518 has a molecular weight of 846.91 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91318518 is sourced from PubChem (CID 91318518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).