CID 91376123

C34H38B101IN2O13PS — CID 91376123

About CID 91376123

CID 91376123 (PubChem CID 91376123) has the molecular formula C34H38B101IN2O13PS and a molecular weight of 1964.64 g/mol.

Molecular Properties

• Compound Name: CID 91376123
• PubChem CID: 91376123
• Molecular Formula: C34H38B101IN2O13PS
• Molecular Weight: 1964.64 g/mol
• Exact Mass: 1984.03
• IUPAC Name: —
• SMILES: CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)OC[C@H](N)C(=O)O.CN1C[C@H](O)C[C@H]1C(=O)OCc1ccccc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])P(=S)(I)B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
• InChI: InChI=1S/C13H17NO3.C12H13NO6.C9H8O4.B101IPS/c1-14-8-11(15)7-12(14)13(16)17-9-10-5-3-2-4-6-10;1-7(14)19-10-5-3-2-4-8(10)12(17)18-6-9(13)11(15)16;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-52-78(53(2)3)91(79(54(4)5)55(6)7)97(90(76(48)49)77(50)51)100(96(88(72(40)41)73(42)43)89(74(44)45)75(46)47)103(102,104)101(98(92(80(56(8)9)57(10)11)81(58(12)13)59(14)15)93(82(60(16)17)61(18)19)83(62(20)21)63(22)23)99(94(84(64(24)25)65(26)27)85(66(28)29)67(30)31)95(86(68(32)33)69(34)35)87(70(36)37)71(38)39/h2-6,11-12,15H,7-9H2,1H3;2-5,9H,6,13H2,1H3,(H,15,16);2-5H,1H3,(H,11,12);/t11-,12+;9-;;/m10../s1
• InChIKey: QQJDJDWVWVIEJJ-RFFBKUAASA-N
• XLogP: -34.43
• TPSA: 229.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 60
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1964.64
LogP ≤ 5	-34.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 91376123?

The IUPAC name of CID 91376123 (CID 91376123) is not available.

What is the SMILES notation for CID 91376123?

The canonical SMILES for CID 91376123 is CC(=O)Oc1ccccc1C(=O)O.CC(=O)Oc1ccccc1C(=O)OC[C@H](N)C(=O)O.CN1C[C@H](O)C[C@H]1C(=O)OCc1ccccc1.[B][B]B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])P(=S)(I)B(B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].

What is the InChIKey of CID 91376123?

The InChIKey is QQJDJDWVWVIEJJ-RFFBKUAASA-N. The full InChI is InChI=1S/C13H17NO3.C12H13NO6.C9H8O4.B101IPS/c1-14-8-11(15)7-12(14)13(16)17-9-10-5-3-2-4-6-10;1-7(14)19-10-5-3-2-4-8(10)12(17)18-6-9(13)11(15)16;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-52-78(53(2)3)91(79(54(4)5)55(6)7)97(90(76(48)49)77(50)51)100(96(88(72(40)41)73(42)43)89(74(44)45)75(46)47)103(102,104)101(98(92(80(56(8)9)57(10)11)81(58(12)13)59(14)15)93(82(60(16)17)61(18)19)83(62(20)21)63(22)23)99(94(84(64(24)25)65(26)27)85(66(28)29)67(30)31)95(86(68(32)33)69(34)35)87(70(36)37)71(38)39/h2-6,11-12,15H,7-9H2,1H3;2-5,9H,6,13H2,1H3,(H,15,16);2-5H,1H3,(H,11,12);/t11-,12+;9-;;/m10../s1.

What are the key properties of CID 91376123?

CID 91376123 has a molecular weight of 1964.64 g/mol, XLogP of -34.43, 60 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 91376123 is sourced from PubChem (CID 91376123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).