CID 155725845

C51H98BNO — CID 155725845

IUPAC—
SMILESCC.CC(C)C.CCC.CCC(C)CC.CCC/C=C(C)/C(=C\C1=C(C)CCCC1)/N=C(\CCCC)C(=O)C(C)CC.CCCCC.[B]C1=CC=CCC1
InChIInChI=1S/C25H41NO.C6H7B.C6H14.C5H12.C4H10.C3H8.C2H6/c1-7-10-14-21(6)24(18-22-16-13-12-15-20(22)5)26-23(17-11-8-2)25(27)19(4)9-3;7-6-4-2-1-3-5-6;1-4-6(3)5-2;1-3-5-4-2;1-4(2)3;1-3-2;1-2/h14,18-19H,7-13,15-17H2,1-6H3;1-2,4H,3,5H2;6H,4-5H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3H2,1-2H3;1-2H3/b21-14+,24-18+,26-23+;;;;;;
InChIKeyYVMSCYZAVIYIIP-VOHUYGRASA-N
MW752.16 g/mol
LogP17.89
Rot. Bonds15

About CID 155725845

CID 155725845 (PubChem CID 155725845) has the molecular formula C51H98BNO and a molecular weight of 752.16 g/mol.

Molecular Properties

Compound NameCID 155725845
PubChem CID155725845
Molecular FormulaC51H98BNO
Molecular Weight752.16 g/mol
Exact Mass751.77
IUPAC Name—
SMILESCC.CC(C)C.CCC.CCC(C)CC.CCC/C=C(C)/C(=C\C1=C(C)CCCC1)/N=C(\CCCC)C(=O)C(C)CC.CCCCC.[B]C1=CC=CCC1
InChIInChI=1S/C25H41NO.C6H7B.C6H14.C5H12.C4H10.C3H8.C2H6/c1-7-10-14-21(6)24(18-22-16-13-12-15-20(22)5)26-23(17-11-8-2)25(27)19(4)9-3;7-6-4-2-1-3-5-6;1-4-6(3)5-2;1-3-5-4-2;1-4(2)3;1-3-2;1-2/h14,18-19H,7-13,15-17H2,1-6H3;1-2,4H,3,5H2;6H,4-5H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3H2,1-2H3;1-2H3/b21-14+,24-18+,26-23+;;;;;;
InChIKeyYVMSCYZAVIYIIP-VOHUYGRASA-N
XLogP17.89
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.16
LogP ≤ 517.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155725845?
The IUPAC name of CID 155725845 (CID 155725845) is not available.
What is the SMILES notation for CID 155725845?
The canonical SMILES for CID 155725845 is CC.CC(C)C.CCC.CCC(C)CC.CCC/C=C(C)/C(=C\C1=C(C)CCCC1)/N=C(\CCCC)C(=O)C(C)CC.CCCCC.[B]C1=CC=CCC1.
What is the InChIKey of CID 155725845?
The InChIKey is YVMSCYZAVIYIIP-VOHUYGRASA-N. The full InChI is InChI=1S/C25H41NO.C6H7B.C6H14.C5H12.C4H10.C3H8.C2H6/c1-7-10-14-21(6)24(18-22-16-13-12-15-20(22)5)26-23(17-11-8-2)25(27)19(4)9-3;7-6-4-2-1-3-5-6;1-4-6(3)5-2;1-3-5-4-2;1-4(2)3;1-3-2;1-2/h14,18-19H,7-13,15-17H2,1-6H3;1-2,4H,3,5H2;6H,4-5H2,1-3H3;3-5H2,1-2H3;4H,1-3H3;3H2,1-2H3;1-2H3/b21-14+,24-18+,26-23+;;;;;;.
What are the key properties of CID 155725845?
CID 155725845 has a molecular weight of 752.16 g/mol, XLogP of 17.89, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155725845 is sourced from PubChem (CID 155725845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).