CID 158667642

C146H171B4N10O18Si2+3 — CID 158667642

About CID 158667642

CID 158667642 (PubChem CID 158667642) has the molecular formula C146H171B4N10O18Si2+3 and a molecular weight of 2453.45 g/mol.

Molecular Properties

• Compound Name: CID 158667642
• PubChem CID: 158667642
• Molecular Formula: C146H171B4N10O18Si2+3
• Molecular Weight: 2453.45 g/mol
• Exact Mass: 2452.27
• IUPAC Name: —
• SMILES: C=C(C)C(=O)CCCCN(Cc1cc(OC)ccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(OC)ccc2O[B]O)c2ccc(-c3ccc(OC)c(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)cc12.C=C(C)C(=O)CCCOCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCOCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(OC)c(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc([NH+](C)C)ccc54)c3)cc12
• InChI: InChI=1S/C73H83B2N5O9Si.C73H85B2N5O9Si/c1-47(2)66(81)21-16-17-35-79(43-51-37-55(85-9)26-32-67(51)88-74-83)46-65-58-20-15-14-19-57(58)64(45-80(36-18-34-76-73(82)48(3)4)44-52-38-56(86-10)27-33-68(52)89-75-84)59-28-22-49(39-62(59)65)50-23-31-69(87-11)63(40-50)72-60-29-24-53(77(5)6)41-70(60)90(12,13)71-42-54(78(7)8)25-30-61(71)72;1-49(2)68(81)25-18-37-88-39-35-80(46-54-20-13-17-24-67(54)75(85)86)48-65-58-22-15-14-21-57(58)64(47-79(36-40-89-38-34-76-73(82)50(3)4)45-53-19-12-16-23-66(53)74(83)84)59-30-26-51(41-62(59)65)52-27-33-69(87-9)63(42-52)72-60-31-28-55(77(5)6)43-70(60)90(10,11)71-44-56(78(7)8)29-32-61(71)72/h14-15,19-20,22-33,37-42,83-84H,1,3,16-18,21,34-36,43-46H2,2,4-13H3;12-17,19-24,26-33,41-44,83-86H,1,3,18,25,34-40,45-48H2,2,4-11H3/p+3
• InChIKey: HOUJUANAXFFIOP-UHFFFAOYSA-Q
• XLogP: 18.38
• TPSA: 314.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 58
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.45
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158667642?

The IUPAC name of CID 158667642 (CID 158667642) is not available.

What is the SMILES notation for CID 158667642?

The canonical SMILES for CID 158667642 is C=C(C)C(=O)CCCCN(Cc1cc(OC)ccc1O[B]O)Cc1c2ccccc2c(CN(CCCNC(=O)C(=C)C)Cc2cc(OC)ccc2O[B]O)c2ccc(-c3ccc(OC)c(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc(N(C)C)ccc54)c3)cc12.C=C(C)C(=O)CCCOCCN(Cc1ccccc1B(O)O)Cc1c2ccccc2c(CN(CCOCCNC(=O)C(=C)C)Cc2ccccc2B(O)O)c2ccc(-c3ccc(OC)c(C4=C5C=CC(=[N+](C)C)C=C5[Si](C)(C)c5cc([NH+](C)C)ccc54)c3)cc12.

What is the InChIKey of CID 158667642?

The InChIKey is HOUJUANAXFFIOP-UHFFFAOYSA-Q. The full InChI is InChI=1S/C73H83B2N5O9Si.C73H85B2N5O9Si/c1-47(2)66(81)21-16-17-35-79(43-51-37-55(85-9)26-32-67(51)88-74-83)46-65-58-20-15-14-19-57(58)64(45-80(36-18-34-76-73(82)48(3)4)44-52-38-56(86-10)27-33-68(52)89-75-84)59-28-22-49(39-62(59)65)50-23-31-69(87-11)63(40-50)72-60-29-24-53(77(5)6)41-70(60)90(12,13)71-42-54(78(7)8)25-30-61(71)72;1-49(2)68(81)25-18-37-88-39-35-80(46-54-20-13-17-24-67(54)75(85)86)48-65-58-22-15-14-21-57(58)64(47-79(36-40-89-38-34-76-73(82)50(3)4)45-53-19-12-16-23-66(53)74(83)84)59-30-26-51(41-62(59)65)52-27-33-69(87-9)63(42-52)72-60-31-28-55(77(5)6)43-70(60)90(10,11)71-44-56(78(7)8)29-32-61(71)72/h14-15,19-20,22-33,37-42,83-84H,1,3,16-18,21,34-36,43-46H2,2,4-13H3;12-17,19-24,26-33,41-44,83-86H,1,3,18,25,34-40,45-48H2,2,4-11H3/p+3.

What are the key properties of CID 158667642?

CID 158667642 has a molecular weight of 2453.45 g/mol, XLogP of 18.38, 58 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158667642 is sourced from PubChem (CID 158667642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).