CID 174033675

C47H19B37N2 — CID 174033675

About CID 174033675

CID 174033675 (PubChem CID 174033675) has the molecular formula C47H19B37N2 and a molecular weight of 1011.73 g/mol.

Molecular Properties

• Compound Name: CID 174033675
• PubChem CID: 174033675
• Molecular Formula: C47H19B37N2
• Molecular Weight: 1011.73 g/mol
• Exact Mass: 1018.50
• IUPAC Name: —
• SMILES: [B]C([B])([B])C(c1ccc(N2c3ccc(C(C([B])([B])[B])(C([B])([B])[B])C([B])([B])[B])cc3B3c4cc(C(C([B])([B])[B])(C([B])([B])[B])C([B])([B])[B])ccc4N(c4ccc(C(C([B])([B])[B])(C([B])([B])[B])C([B])([B])[B])cc4)c4cc(C)cc2c43)cc1)(C([B])([B])[B])C([B])([B])[B]
• InChI: InChI=1S/C47H19B37N2/c1-18-14-29-31-30(15-18)86(24-10-4-20(5-11-24)33(39(57,58)59,40(60,61)62)41(63,64)65)28-13-7-22(35(45(75,76)77,46(78,79)80)47(81,82)83)17-26(28)84(31)25-16-21(34(42(66,67)68,43(69,70)71)44(72,73)74)6-12-27(25)85(29)23-8-2-19(3-9-23)32(36(48,49)50,37(51,52)53)38(54,55)56/h2-17H,1H3
• InChIKey: DIBHMLCOZUMSNQ-UHFFFAOYSA-N
• XLogP: -6.02
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1011.73
LogP ≤ 5	-6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 174033675?

The IUPAC name of CID 174033675 (CID 174033675) is not available.

What is the SMILES notation for CID 174033675?

The canonical SMILES for CID 174033675 is [B]C([B])([B])C(c1ccc(N2c3ccc(C(C([B])([B])[B])(C([B])([B])[B])C([B])([B])[B])cc3B3c4cc(C(C([B])([B])[B])(C([B])([B])[B])C([B])([B])[B])ccc4N(c4ccc(C(C([B])([B])[B])(C([B])([B])[B])C([B])([B])[B])cc4)c4cc(C)cc2c43)cc1)(C([B])([B])[B])C([B])([B])[B].

What is the InChIKey of CID 174033675?

The InChIKey is DIBHMLCOZUMSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H19B37N2/c1-18-14-29-31-30(15-18)86(24-10-4-20(5-11-24)33(39(57,58)59,40(60,61)62)41(63,64)65)28-13-7-22(35(45(75,76)77,46(78,79)80)47(81,82)83)17-26(28)84(31)25-16-21(34(42(66,67)68,43(69,70)71)44(72,73)74)6-12-27(25)85(29)23-8-2-19(3-9-23)32(36(48,49)50,37(51,52)53)38(54,55)56/h2-17H,1H3.

What are the key properties of CID 174033675?

CID 174033675 has a molecular weight of 1011.73 g/mol, XLogP of -6.02, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174033675 is sourced from PubChem (CID 174033675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).