CID 165074585

C92H134BBrN3O12 — CID 165074585

About CID 165074585

CID 165074585 (PubChem CID 165074585) has the molecular formula C92H134BBrN3O12 and a molecular weight of 1565.82 g/mol.

Molecular Properties

• Compound Name: CID 165074585
• PubChem CID: 165074585
• Molecular Formula: C92H134BBrN3O12
• Molecular Weight: 1565.82 g/mol
• Exact Mass: 1563.93
• IUPAC Name: —
• SMILES: C.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCBr)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5.COc1ccc2c3c1O[C@@H]1[C@]4(OCCOc5ccc6c7c5O[C@@H]5[C@]8(OC)CC[C@@]9(CC8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)(C)C)[C@@H](C2)N(CC2CC2)CC[C@]315.[B].[H][2H]
• InChI: InChI=1S/C60H84N2O8.C31H44BrNO4.CH4.B.H2/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,66-10)49-57(55)23-25-61(33-35-11-12-35)43(55)30-38-16-18-40(48(70-49)46(38)57)67-27-28-68-60-22-20-56(32-42(60)54(8,64)52(4,5)6)44-29-37-15-17-39(65-9)47-45(37)58(56,50(60)69-47)24-26-62(44)34-36-13-14-36;1-27(2,3)28(4,34)22-17-29-10-11-31(22,35-5)26-30(29)12-14-33(18-19-6-7-19)23(29)16-20-8-9-21(36-15-13-32)25(37-26)24(20)30;;;/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3;8-9,19,22-23,26,34H,6-7,10-18H2,1-5H3;1H4;;1H/t41?,42-,43-,44-,49+,50+,53+,54+,55-,56-,57+,58+,59+,60+;22-,23-,26+,28+,29-,30+,31+;;;/m11.../s1/i;;;;1+1
• InChIKey: AZFCCONGSIUFST-MXWDNUQUSA-N
• XLogP: 15.17
• TPSA: 153.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.82
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165074585?

The IUPAC name of CID 165074585 (CID 165074585) is not available.

What is the SMILES notation for CID 165074585?

The canonical SMILES for CID 165074585 is C.CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCBr)c5c4[C@@]3(CCN1CC1CC1)[C@@H]2O5.COc1ccc2c3c1O[C@@H]1[C@]4(OCCOc5ccc6c7c5O[C@@H]5[C@]8(OC)CC[C@@]9(CC8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)(C)C)[C@@H](C2)N(CC2CC2)CC[C@]315.[B].[H][2H].

What is the InChIKey of CID 165074585?

The InChIKey is AZFCCONGSIUFST-MXWDNUQUSA-N. The full InChI is InChI=1S/C60H84N2O8.C31H44BrNO4.CH4.B.H2/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,66-10)49-57(55)23-25-61(33-35-11-12-35)43(55)30-38-16-18-40(48(70-49)46(38)57)67-27-28-68-60-22-20-56(32-42(60)54(8,64)52(4,5)6)44-29-37-15-17-39(65-9)47-45(37)58(56,50(60)69-47)24-26-62(44)34-36-13-14-36;1-27(2,3)28(4,34)22-17-29-10-11-31(22,35-5)26-30(29)12-14-33(18-19-6-7-19)23(29)16-20-8-9-21(36-15-13-32)25(37-26)24(20)30;;;/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3;8-9,19,22-23,26,34H,6-7,10-18H2,1-5H3;1H4;;1H/t41?,42-,43-,44-,49+,50+,53+,54+,55-,56-,57+,58+,59+,60+;22-,23-,26+,28+,29-,30+,31+;;;/m11.../s1/i;;;;1+1.

What are the key properties of CID 165074585?

CID 165074585 has a molecular weight of 1565.82 g/mol, XLogP of 15.17, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165074585 is sourced from PubChem (CID 165074585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).