CID 167639737

C93H109BN25O8S — CID 167639737

IUPAC—

SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccnc(N)c2)CC1.CCO/C=C/c1cc(NCc2ccc(-c3cnn(C)c3)cc2)ncn1.Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OC6CCN(C(=O)OC(C)(C)C)CC6)ccn45)ncn3)cc2)cn1.Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OC6CCNCC6)ccn45)ncn3)cc2)cn1.[B]=NS

InChIInChI=1S/C32H36N8O3.C27H28N8O.C19H21N5O.C15H23N3O3.BHNS/c1-32(2,3)43-31(41)39-12-9-25(10-13-39)42-26-11-14-40-28(19-34-30(40)15-26)27-16-29(36-21-35-27)33-17-22-5-7-23(8-6-22)24-18-37-38(4)20-24;1-34-17-21(15-33-34)20-4-2-19(3-5-20)14-29-26-13-24(31-18-32-26)25-16-30-27-12-23(8-11-35(25)27)36-22-6-9-28-10-7-22;1-3-25-9-8-18-10-19(22-14-21-18)20-11-15-4-6-16(7-5-15)17-12-23-24(2)13-17;1-15(2,3)21-14(19)18-8-5-11(6-9-18)20-12-4-7-17-13(16)10-12;1-2-3/h5-8,11,14-16,18-21,25H,9-10,12-13,17H2,1-4H3,(H,33,35,36);2-5,8,11-13,15-18,22,28H,6-7,9-10,14H2,1H3,(H,29,31,32);4-10,12-14H,3,11H2,1-2H3,(H,20,21,22);4,7,10-11H,5-6,8-9H2,1-3H3,(H2,16,17);3H/b;;9-8+;;

InChIKeyKPCXNFWBXSCTMU-BUABJRBLSA-N

MW1747.94 g/mol

LogP15.64

Rot. Bonds23

About CID 167639737

CID 167639737 (PubChem CID 167639737) has the molecular formula C93H109BN25O8S and a molecular weight of 1747.94 g/mol.

Molecular Properties

Compound Name	CID 167639737
PubChem CID	167639737
Molecular Formula	C93H109BN25O8S
Molecular Weight	1747.94 g/mol
Exact Mass	1746.87
IUPAC Name	—
SMILES	CC(C)(C)OC(=O)N1CCC(Oc2ccnc(N)c2)CC1.CCO/C=C/c1cc(NCc2ccc(-c3cnn(C)c3)cc2)ncn1.Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OC6CCN(C(=O)OC(C)(C)C)CC6)ccn45)ncn3)cc2)cn1.Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OC6CCNCC6)ccn45)ncn3)cc2)cn1.[B]=NS
InChI	InChI=1S/C32H36N8O3.C27H28N8O.C19H21N5O.C15H23N3O3.BHNS/c1-32(2,3)43-31(41)39-12-9-25(10-13-39)42-26-11-14-40-28(19-34-30(40)15-26)27-16-29(36-21-35-27)33-17-22-5-7-23(8-6-22)24-18-37-38(4)20-24;1-34-17-21(15-33-34)20-4-2-19(3-5-20)14-29-26-13-24(31-18-32-26)25-16-30-27-12-23(8-11-35(25)27)36-22-6-9-28-10-7-22;1-3-25-9-8-18-10-19(22-14-21-18)20-11-15-4-6-16(7-5-15)17-12-23-24(2)13-17;1-15(2,3)21-14(19)18-8-5-11(6-9-18)20-12-4-7-17-13(16)10-12;1-2-3/h5-8,11,14-16,18-21,25H,9-10,12-13,17H2,1-4H3,(H,33,35,36);2-5,8,11-13,15-18,22,28H,6-7,9-10,14H2,1H3,(H,29,31,32);4-10,12-14H,3,11H2,1-2H3,(H,20,21,22);4,7,10-11H,5-6,8-9H2,1-3H3,(H2,16,17);3H/b;;9-8+;;
InChIKey	KPCXNFWBXSCTMU-BUABJRBLSA-N
XLogP	15.64
TPSA	360.79 Å²
H-Bond Donors	6
H-Bond Acceptors	32
Rotatable Bonds	23
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.94
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 167639737?

The IUPAC name of CID 167639737 (CID 167639737) is not available.

What is the SMILES notation for CID 167639737?

The canonical SMILES for CID 167639737 is CC(C)(C)OC(=O)N1CCC(Oc2ccnc(N)c2)CC1.CCO/C=C/c1cc(NCc2ccc(-c3cnn(C)c3)cc2)ncn1.Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OC6CCN(C(=O)OC(C)(C)C)CC6)ccn45)ncn3)cc2)cn1.Cn1cc(-c2ccc(CNc3cc(-c4cnc5cc(OC6CCNCC6)ccn45)ncn3)cc2)cn1.[B]=NS.

What is the InChIKey of CID 167639737?

The InChIKey is KPCXNFWBXSCTMU-BUABJRBLSA-N. The full InChI is InChI=1S/C32H36N8O3.C27H28N8O.C19H21N5O.C15H23N3O3.BHNS/c1-32(2,3)43-31(41)39-12-9-25(10-13-39)42-26-11-14-40-28(19-34-30(40)15-26)27-16-29(36-21-35-27)33-17-22-5-7-23(8-6-22)24-18-37-38(4)20-24;1-34-17-21(15-33-34)20-4-2-19(3-5-20)14-29-26-13-24(31-18-32-26)25-16-30-27-12-23(8-11-35(25)27)36-22-6-9-28-10-7-22;1-3-25-9-8-18-10-19(22-14-21-18)20-11-15-4-6-16(7-5-15)17-12-23-24(2)13-17;1-15(2,3)21-14(19)18-8-5-11(6-9-18)20-12-4-7-17-13(16)10-12;1-2-3/h5-8,11,14-16,18-21,25H,9-10,12-13,17H2,1-4H3,(H,33,35,36);2-5,8,11-13,15-18,22,28H,6-7,9-10,14H2,1H3,(H,29,31,32);4-10,12-14H,3,11H2,1-2H3,(H,20,21,22);4,7,10-11H,5-6,8-9H2,1-3H3,(H2,16,17);3H/b;;9-8+;;.

What are the key properties of CID 167639737?

CID 167639737 has a molecular weight of 1747.94 g/mol, XLogP of 15.64, 23 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167639737 is sourced from PubChem (CID 167639737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).