CID 90932374

C53H61B21F3N4O5 — CID 90932374

IUPAC—
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)C(F)(F)F)CC3)Oc3ccc(C)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccccc32)cc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C28H31F3N2O3.C25H30N2O2.B21/c1-4-32(5-2)25(34)21-10-8-20(9-11-21)23-18-27(36-24-12-7-19(3)17-22(23)24)13-6-15-33(16-14-27)26(35)28(29,30)31;1-3-27(4-2)24(28)20-12-10-19(11-13-20)22-18-25(14-7-16-26-17-15-25)29-23-9-6-5-8-21(22)23;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11/h7-12,17-18H,4-6,13-16H2,1-3H3;5-6,8-13,18,26H,3-4,7,14-17H2,1-2H3;
InChIKeyHVNIUSVAMOKNKP-UHFFFAOYSA-N
MW1118.14 g/mol
LogP2.12
Rot. Bonds17

About CID 90932374

CID 90932374 (PubChem CID 90932374) has the molecular formula C53H61B21F3N4O5 and a molecular weight of 1118.14 g/mol.

Molecular Properties

Compound NameCID 90932374
PubChem CID90932374
Molecular FormulaC53H61B21F3N4O5
Molecular Weight1118.14 g/mol
Exact Mass1121.65
IUPAC Name—
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)C(F)(F)F)CC3)Oc3ccc(C)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccccc32)cc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C28H31F3N2O3.C25H30N2O2.B21/c1-4-32(5-2)25(34)21-10-8-20(9-11-21)23-18-27(36-24-12-7-19(3)17-22(23)24)13-6-15-33(16-14-27)26(35)28(29,30)31;1-3-27(4-2)24(28)20-12-10-19(11-13-20)22-18-25(14-7-16-26-17-15-25)29-23-9-6-5-8-21(22)23;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11/h7-12,17-18H,4-6,13-16H2,1-3H3;5-6,8-13,18,26H,3-4,7,14-17H2,1-2H3;
InChIKeyHVNIUSVAMOKNKP-UHFFFAOYSA-N
XLogP2.12
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001118.14
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 90932374?
The IUPAC name of CID 90932374 (CID 90932374) is not available.
What is the SMILES notation for CID 90932374?
The canonical SMILES for CID 90932374 is CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(C(=O)C(F)(F)F)CC3)Oc3ccc(C)cc32)cc1.CCN(CC)C(=O)c1ccc(C2=CC3(CCCNCC3)Oc3ccccc32)cc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 90932374?
The InChIKey is HVNIUSVAMOKNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3.C25H30N2O2.B21/c1-4-32(5-2)25(34)21-10-8-20(9-11-21)23-18-27(36-24-12-7-19(3)17-22(23)24)13-6-15-33(16-14-27)26(35)28(29,30)31;1-3-27(4-2)24(28)20-12-10-19(11-13-20)22-18-25(14-7-16-26-17-15-25)29-23-9-6-5-8-21(22)23;1-12-18(13(2)3)21(19(14(4)5)15(6)7)20(16(8)9)17(10)11/h7-12,17-18H,4-6,13-16H2,1-3H3;5-6,8-13,18,26H,3-4,7,14-17H2,1-2H3;.
What are the key properties of CID 90932374?
CID 90932374 has a molecular weight of 1118.14 g/mol, XLogP of 2.12, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90932374 is sourced from PubChem (CID 90932374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).