CID 163622063

C158H115B4Br3N8O6 — CID 163622063

About CID 163622063

CID 163622063 (PubChem CID 163622063) has the molecular formula C158H115B4Br3N8O6 and a molecular weight of 2505.67 g/mol.

Molecular Properties

• Compound Name: CID 163622063
• PubChem CID: 163622063
• Molecular Formula: C158H115B4Br3N8O6
• Molecular Weight: 2505.67 g/mol
• Exact Mass: 2501.69
• IUPAC Name: —
• SMILES: BrB(Br)Br.C.O.[2H]OC[B].c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)c2ccccc2c2cc3c(cc25)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2O4)cc1.c1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccc4c5ccccc5c5ccc(N(c6ccccc6)c6cc(Oc7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)cc5c4c3)c2)cc1
• InChI: InChI=1S/C78H50B2N4O2.C78H56N4O2.CH3BO.CH4.BBr3.H2O/c1-7-25-51(26-8-1)81(52-27-9-2-10-28-52)57-43-71-77-75(45-57)85-73-41-23-21-39-65(73)79(77)67-47-61-59-37-19-20-38-60(59)62-48-68-70(50-64(62)63(61)49-69(67)83(71)55-33-15-5-16-34-55)84(56-35-17-6-18-36-56)72-44-58(46-76-78(72)80(68)66-40-22-24-42-74(66)86-76)82(53-29-11-3-12-30-53)54-31-13-4-14-32-54;1-9-27-57(28-10-1)79(58-29-11-2-12-30-58)65-49-67(53-71(51-65)83-69-39-21-7-22-40-69)81(61-35-17-5-18-36-61)63-45-47-75-73-43-25-26-44-74(73)76-48-46-64(56-78(76)77(75)55-63)82(62-37-19-6-20-38-62)68-50-66(52-72(54-68)84-70-41-23-8-24-42-70)80(59-31-13-3-14-32-59)60-33-15-4-16-34-60;2-1-3;;2-1(3)4;/h1-50H;1-56H;3H,1H2;1H4;;1H2/i;;3D
• InChIKey: NFRDOMWLRVHKIW-UHUILSNCSA-N
• XLogP: 40.58
• TPSA: 114.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2505.67
LogP ≤ 5	40.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 163622063?

The IUPAC name of CID 163622063 (CID 163622063) is not available.

What is the SMILES notation for CID 163622063?

The canonical SMILES for CID 163622063 is BrB(Br)Br.C.O.[2H]OC[B].c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)c2ccccc2c2cc3c(cc25)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2O4)cc1.c1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccc4c5ccccc5c5ccc(N(c6ccccc6)c6cc(Oc7ccccc7)cc(N(c7ccccc7)c7ccccc7)c6)cc5c4c3)c2)cc1.

What is the InChIKey of CID 163622063?

The InChIKey is NFRDOMWLRVHKIW-UHUILSNCSA-N. The full InChI is InChI=1S/C78H50B2N4O2.C78H56N4O2.CH3BO.CH4.BBr3.H2O/c1-7-25-51(26-8-1)81(52-27-9-2-10-28-52)57-43-71-77-75(45-57)85-73-41-23-21-39-65(73)79(77)67-47-61-59-37-19-20-38-60(59)62-48-68-70(50-64(62)63(61)49-69(67)83(71)55-33-15-5-16-34-55)84(56-35-17-6-18-36-56)72-44-58(46-76-78(72)80(68)66-40-22-24-42-74(66)86-76)82(53-29-11-3-12-30-53)54-31-13-4-14-32-54;1-9-27-57(28-10-1)79(58-29-11-2-12-30-58)65-49-67(53-71(51-65)83-69-39-21-7-22-40-69)81(61-35-17-5-18-36-61)63-45-47-75-73-43-25-26-44-74(73)76-48-46-64(56-78(76)77(75)55-63)82(62-37-19-6-20-38-62)68-50-66(52-72(54-68)84-70-41-23-8-24-42-70)80(59-31-13-3-14-32-59)60-33-15-4-16-34-60;2-1-3;;2-1(3)4;/h1-50H;1-56H;3H,1H2;1H4;;1H2/i;;3D;;;.

What are the key properties of CID 163622063?

CID 163622063 has a molecular weight of 2505.67 g/mol, XLogP of 40.58, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163622063 is sourced from PubChem (CID 163622063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).