CID 160708409

C72H89BN18O12U — CID 160708409

IUPAC—
SMILESCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCOCC3)n(CCN3CCOCC3)c2)n(C)c1.Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)O.Nc1cc(C(=O)NCCN2CCOCC2)n(CCN2CCOCC2)c1.[3H][B].[U]
InChIInChI=1S/C39H46N10O6.C17H29N5O3.C16H13N3O3.BH.U/c1-45-24-29(42-36(50)32-19-27-5-3-4-6-28(27)23-41-32)20-33(45)38(52)43-30-21-34(46(2)25-30)39(53)44-31-22-35(37(51)40-7-8-47-11-15-54-16-12-47)49(26-31)10-9-48-13-17-55-18-14-48;18-15-13-16(17(23)19-1-2-20-5-9-24-10-6-20)22(14-15)4-3-21-7-11-25-12-8-21;1-19-9-12(7-14(19)16(21)22)18-15(20)13-6-10-4-2-3-5-11(10)8-17-13;;/h3-6,19-26H,7-18H2,1-2H3,(H,40,51)(H,42,50)(H,43,52)(H,44,53);13-14H,1-12,18H2,(H,19,23);2-9H,1H3,(H,18,20)(H,21,22);1H;/i;;;1T;
InChIKeyZKXAHMQVXBXSHD-OFJBJEMESA-N
MW1649.47 g/mol
LogP4.20
Rot. Bonds23

About CID 160708409

CID 160708409 (PubChem CID 160708409) has the molecular formula C72H89BN18O12U and a molecular weight of 1649.47 g/mol.

Molecular Properties

Compound NameCID 160708409
PubChem CID160708409
Molecular FormulaC72H89BN18O12U
Molecular Weight1649.47 g/mol
Exact Mass1648.76
IUPAC Name—
SMILESCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCOCC3)n(CCN3CCOCC3)c2)n(C)c1.Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)O.Nc1cc(C(=O)NCCN2CCOCC2)n(CCN2CCOCC2)c1.[3H][B].[U]
InChIInChI=1S/C39H46N10O6.C17H29N5O3.C16H13N3O3.BH.U/c1-45-24-29(42-36(50)32-19-27-5-3-4-6-28(27)23-41-32)20-33(45)38(52)43-30-21-34(46(2)25-30)39(53)44-31-22-35(37(51)40-7-8-47-11-15-54-16-12-47)49(26-31)10-9-48-13-17-55-18-14-48;18-15-13-16(17(23)19-1-2-20-5-9-24-10-6-20)22(14-15)4-3-21-7-11-25-12-8-21;1-19-9-12(7-14(19)16(21)22)18-15(20)13-6-10-4-2-3-5-11(10)8-17-13;;/h3-6,19-26H,7-18H2,1-2H3,(H,40,51)(H,42,50)(H,43,52)(H,44,53);13-14H,1-12,18H2,(H,19,23);2-9H,1H3,(H,18,20)(H,21,22);1H;/i;;;1T;
InChIKeyZKXAHMQVXBXSHD-OFJBJEMESA-N
XLogP4.20
TPSA338.23 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001649.47
LogP ≤ 54.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160708409?
The IUPAC name of CID 160708409 (CID 160708409) is not available.
What is the SMILES notation for CID 160708409?
The canonical SMILES for CID 160708409 is Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCN3CCOCC3)n(CCN3CCOCC3)c2)n(C)c1.Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)O.Nc1cc(C(=O)NCCN2CCOCC2)n(CCN2CCOCC2)c1.[3H][B].[U].
What is the InChIKey of CID 160708409?
The InChIKey is ZKXAHMQVXBXSHD-OFJBJEMESA-N. The full InChI is InChI=1S/C39H46N10O6.C17H29N5O3.C16H13N3O3.BH.U/c1-45-24-29(42-36(50)32-19-27-5-3-4-6-28(27)23-41-32)20-33(45)38(52)43-30-21-34(46(2)25-30)39(53)44-31-22-35(37(51)40-7-8-47-11-15-54-16-12-47)49(26-31)10-9-48-13-17-55-18-14-48;18-15-13-16(17(23)19-1-2-20-5-9-24-10-6-20)22(14-15)4-3-21-7-11-25-12-8-21;1-19-9-12(7-14(19)16(21)22)18-15(20)13-6-10-4-2-3-5-11(10)8-17-13;;/h3-6,19-26H,7-18H2,1-2H3,(H,40,51)(H,42,50)(H,43,52)(H,44,53);13-14H,1-12,18H2,(H,19,23);2-9H,1H3,(H,18,20)(H,21,22);1H;/i;;;1T;.
What are the key properties of CID 160708409?
CID 160708409 has a molecular weight of 1649.47 g/mol, XLogP of 4.20, 23 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160708409 is sourced from PubChem (CID 160708409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).