CID 159704745

C97H83B3Br2N7O5 — CID 159704745

IUPAC—
SMILESBrc1cccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)OC1(C)C.N#Cc1ccnc(-c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c1.N#Cc1ccnc(Br)c1.O.[B]
InChIInChI=1S/C30H28BNO2.C30H19N3.C24H16BrN.C7H15BO2.C6H3BrN2.B.H2O/c1-29(2)30(3,4)34-31(33-29)23-12-10-11-21(19-23)22-17-18-26-25-15-8-9-16-27(25)32(28(26)20-22)24-13-6-5-7-14-24;31-20-21-15-16-32-28(17-21)24-8-6-7-22(18-24)23-13-14-27-26-11-4-5-12-29(26)33(30(27)19-23)25-9-2-1-3-10-25;25-19-8-6-7-17(15-19)18-13-14-22-21-11-4-5-12-23(21)26(24(22)16-18)20-9-2-1-3-10-20;1-6(2)7(3,4)10-8(5)9-6;7-6-3-5(4-8)1-2-9-6;;/h5-20H,1-4H3;1-19H;1-16H;1-5H3;1-3H;;1H2
InChIKeyNYHVAYPYDRTCSI-UHFFFAOYSA-N
MW1619.02 g/mol
LogP23.57
Rot. Bonds8

About CID 159704745

CID 159704745 (PubChem CID 159704745) has the molecular formula C97H83B3Br2N7O5 and a molecular weight of 1619.02 g/mol.

Molecular Properties

Compound NameCID 159704745
PubChem CID159704745
Molecular FormulaC97H83B3Br2N7O5
Molecular Weight1619.02 g/mol
Exact Mass1616.51
IUPAC Name—
SMILESBrc1cccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)OC1(C)C.N#Cc1ccnc(-c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c1.N#Cc1ccnc(Br)c1.O.[B]
InChIInChI=1S/C30H28BNO2.C30H19N3.C24H16BrN.C7H15BO2.C6H3BrN2.B.H2O/c1-29(2)30(3,4)34-31(33-29)23-12-10-11-21(19-23)22-17-18-26-25-15-8-9-16-27(25)32(28(26)20-22)24-13-6-5-7-14-24;31-20-21-15-16-32-28(17-21)24-8-6-7-22(18-24)23-13-14-27-26-11-4-5-12-29(26)33(30(27)19-23)25-9-2-1-3-10-25;25-19-8-6-7-17(15-19)18-13-14-22-21-11-4-5-12-23(21)26(24(22)16-18)20-9-2-1-3-10-20;1-6(2)7(3,4)10-8(5)9-6;7-6-3-5(4-8)1-2-9-6;;/h5-20H,1-4H3;1-19H;1-16H;1-5H3;1-3H;;1H2
InChIKeyNYHVAYPYDRTCSI-UHFFFAOYSA-N
XLogP23.57
TPSA156.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.02
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159704745?
The IUPAC name of CID 159704745 (CID 159704745) is not available.
What is the SMILES notation for CID 159704745?
The canonical SMILES for CID 159704745 is Brc1cccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)OC1(C)C.N#Cc1ccnc(-c2cccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c1.N#Cc1ccnc(Br)c1.O.[B].
What is the InChIKey of CID 159704745?
The InChIKey is NYHVAYPYDRTCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BNO2.C30H19N3.C24H16BrN.C7H15BO2.C6H3BrN2.B.H2O/c1-29(2)30(3,4)34-31(33-29)23-12-10-11-21(19-23)22-17-18-26-25-15-8-9-16-27(25)32(28(26)20-22)24-13-6-5-7-14-24;31-20-21-15-16-32-28(17-21)24-8-6-7-22(18-24)23-13-14-27-26-11-4-5-12-29(26)33(30(27)19-23)25-9-2-1-3-10-25;25-19-8-6-7-17(15-19)18-13-14-22-21-11-4-5-12-23(21)26(24(22)16-18)20-9-2-1-3-10-20;1-6(2)7(3,4)10-8(5)9-6;7-6-3-5(4-8)1-2-9-6;;/h5-20H,1-4H3;1-19H;1-16H;1-5H3;1-3H;;1H2.
What are the key properties of CID 159704745?
CID 159704745 has a molecular weight of 1619.02 g/mol, XLogP of 23.57, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159704745 is sourced from PubChem (CID 159704745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).