CID 158515410

C27H21B38FN2S — CID 158515410

About CID 158515410

CID 158515410 (PubChem CID 158515410) has the molecular formula C27H21B38FN2S and a molecular weight of 835.40 g/mol.

Molecular Properties

• Compound Name: CID 158515410
• PubChem CID: 158515410
• Molecular Formula: C27H21B38FN2S
• Molecular Weight: 835.40 g/mol
• Exact Mass: 842.49
• IUPAC Name: —
• SMILES: Fc1ccc(C2c3[nH]c4ccccc4c3CC3c4cc5sccc5cc4CCN32)cc1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
• InChI: InChI=1S/C27H21FN2S.B38/c28-19-7-5-16(6-8-19)27-26-22(20-3-1-2-4-23(20)29-26)14-24-21-15-25-18(10-12-31-25)13-17(21)9-11-30(24)27;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h1-8,10,12-13,15,24,27,29H,9,11,14H2
• InChIKey: DNAQVQJRKWDEPV-UHFFFAOYSA-N
• XLogP: -7.70
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	835.40
LogP ≤ 5	-7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158515410?

The IUPAC name of CID 158515410 (CID 158515410) is not available.

What is the SMILES notation for CID 158515410?

The canonical SMILES for CID 158515410 is Fc1ccc(C2c3[nH]c4ccccc4c3CC3c4cc5sccc5cc4CCN32)cc1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(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 158515410?

The InChIKey is DNAQVQJRKWDEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2S.B38/c28-19-7-5-16(6-8-19)27-26-22(20-3-1-2-4-23(20)29-26)14-24-21-15-25-18(10-12-31-25)13-17(21)9-11-30(24)27;1-21(2)31(22(3)4)36(32(23(5)6)24(7)8)38(35(29(17)18)30(19)20)37(33(25(9)10)26(11)12)34(27(13)14)28(15)16/h1-8,10,12-13,15,24,27,29H,9,11,14H2;.

What are the key properties of CID 158515410?

CID 158515410 has a molecular weight of 835.40 g/mol, XLogP of -7.70, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158515410 is sourced from PubChem (CID 158515410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).