CID 165068193

C173H135B3Cl3N13O7 — CID 165068193

About CID 165068193

CID 165068193 (PubChem CID 165068193) has the molecular formula C173H135B3Cl3N13O7 and a molecular weight of 2646.86 g/mol.

Molecular Properties

• Compound Name: CID 165068193
• PubChem CID: 165068193
• Molecular Formula: C173H135B3Cl3N13O7
• Molecular Weight: 2646.86 g/mol
• Exact Mass: 2644.00
• IUPAC Name: —
• SMILES: CC1(C)OB(c2ccc3c(c2)c2c4c(ccc2n3-c2ccccc2)c(-c2ccccc2)nc2ccccc24)OC1(C)C.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.Clc1ccc2c(c1)c1c3c(ccc1n2-c1ccccc1)c(-c1ccccc1)nc1ccccc13.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.O=C(Cc1ccccc1-c1cccc2c1c1cc(Cl)ccc1n2-c1ccccc1)c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5c(ccc3n4-c3ccccc3)c(-c3ccccc3)nc3ccccc35)n2)cc1
• InChI: InChI=1S/C46H29N5.C37H31BN2O2.C32H22ClNO.C31H19ClN2.C15H10ClN3.2C6H12BO2/c1-5-15-30(16-6-1)43-36-26-28-40-42(41(36)35-23-13-14-24-38(35)47-43)37-29-33(25-27-39(37)51(40)34-21-11-4-12-22-34)46-49-44(31-17-7-2-8-18-31)48-45(50-46)32-19-9-3-10-20-32;1-36(2)37(3,4)42-38(41-36)25-19-21-31-29(23-25)34-32(40(31)26-15-9-6-10-16-26)22-20-28-33(34)27-17-11-12-18-30(27)39-35(28)24-13-7-5-8-14-24;33-24-18-19-29-28(21-24)32-27(16-9-17-30(32)34(29)25-13-5-2-6-14-25)26-15-8-7-12-23(26)20-31(35)22-10-3-1-4-11-22;32-21-15-17-27-25(19-21)30-28(34(27)22-11-5-2-6-12-22)18-16-24-29(30)23-13-7-8-14-26(23)33-31(24)20-9-3-1-4-10-20;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;2*1-5(2)6(3,4)9-7-8-5/h1-29H;5-23H,1-4H3;1-19,21H,20H2;1-19H;1-10H;2*1-4H3
• InChIKey: BFICMKXGOVKFQY-UHFFFAOYSA-N
• XLogP: 43.23
• TPSA: 208.18 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2646.86
LogP ≤ 5	43.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165068193?

The IUPAC name of CID 165068193 (CID 165068193) is not available.

What is the SMILES notation for CID 165068193?

The canonical SMILES for CID 165068193 is CC1(C)OB(c2ccc3c(c2)c2c4c(ccc2n3-c2ccccc2)c(-c2ccccc2)nc2ccccc24)OC1(C)C.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.Clc1ccc2c(c1)c1c3c(ccc1n2-c1ccccc1)c(-c1ccccc1)nc1ccccc13.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.O=C(Cc1ccccc1-c1cccc2c1c1cc(Cl)ccc1n2-c1ccccc1)c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3c5c(ccc3n4-c3ccccc3)c(-c3ccccc3)nc3ccccc35)n2)cc1.

What is the InChIKey of CID 165068193?

The InChIKey is BFICMKXGOVKFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5.C37H31BN2O2.C32H22ClNO.C31H19ClN2.C15H10ClN3.2C6H12BO2/c1-5-15-30(16-6-1)43-36-26-28-40-42(41(36)35-23-13-14-24-38(35)47-43)37-29-33(25-27-39(37)51(40)34-21-11-4-12-22-34)46-49-44(31-17-7-2-8-18-31)48-45(50-46)32-19-9-3-10-20-32;1-36(2)37(3,4)42-38(41-36)25-19-21-31-29(23-25)34-32(40(31)26-15-9-6-10-16-26)22-20-28-33(34)27-17-11-12-18-30(27)39-35(28)24-13-7-5-8-14-24;33-24-18-19-29-28(21-24)32-27(16-9-17-30(32)34(29)25-13-5-2-6-14-25)26-15-8-7-12-23(26)20-31(35)22-10-3-1-4-11-22;32-21-15-17-27-25(19-21)30-28(34(27)22-11-5-2-6-12-22)18-16-24-29(30)23-13-7-8-14-26(23)33-31(24)20-9-3-1-4-10-20;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;2*1-5(2)6(3,4)9-7-8-5/h1-29H;5-23H,1-4H3;1-19,21H,20H2;1-19H;1-10H;2*1-4H3.

What are the key properties of CID 165068193?

CID 165068193 has a molecular weight of 2646.86 g/mol, XLogP of 43.23, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165068193 is sourced from PubChem (CID 165068193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).