CID 158899730

C99H114BBrCl10FN24O12 — CID 158899730

IUPAC—

SMILESCCc1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1N.CCc1nccc(C)c1N.CCc1nccc(C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F

InChIInChI=1S/C25H30Cl2N6O3.C15H13Cl3N4O2.C15H12Cl2N4O2.C10H20N2O2.2C8H12N2.C6H5BFO2.C6H7BrN2.C6H3Cl3N2O/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6;1-3-10-11(7(2)4-5-19-10)20-15(24)22-14(23)8-6-9(16)13(18)21-12(8)17;1-3-10-11(7(2)4-5-18-10)21-13-8(14(22)20-15(21)23)6-9(16)12(17)19-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-3-7-8(9)6(2)4-5-10-7;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9/h8-9,12,15H,7,10-11,13H2,1-6H3;4-6H,3H2,1-2H3,(H2,20,22,23,24);4-6H,3H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;2*4-5H,3,9H2,1-2H3;1-4,9H;2-3H,8H2,1H3;1H,(H2,10,12)/t15-;;;8-;;;;;/m0..0...../s1

InChIKeyQVVUQSRMSAXNBF-LCKROOOISA-N

MW2296.40 g/mol

LogP20.61

Rot. Bonds13

About CID 158899730

CID 158899730 (PubChem CID 158899730) has the molecular formula C99H114BBrCl10FN24O12 and a molecular weight of 2296.40 g/mol.

Molecular Properties

Compound Name	CID 158899730
PubChem CID	158899730
Molecular Formula	C99H114BBrCl10FN24O12
Molecular Weight	2296.40 g/mol
Exact Mass	2289.52
IUPAC Name	—
SMILES	CCc1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1N.CCc1nccc(C)c1N.CCc1nccc(C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F
InChI	InChI=1S/C25H30Cl2N6O3.C15H13Cl3N4O2.C15H12Cl2N4O2.C10H20N2O2.2C8H12N2.C6H5BFO2.C6H7BrN2.C6H3Cl3N2O/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6;1-3-10-11(7(2)4-5-19-10)20-15(24)22-14(23)8-6-9(16)13(18)21-12(8)17;1-3-10-11(7(2)4-5-18-10)21-13-8(14(22)20-15(21)23)6-9(16)12(17)19-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;21-3-7-8(9)6(2)4-5-10-7;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9/h8-9,12,15H,7,10-11,13H2,1-6H3;4-6H,3H2,1-2H3,(H2,20,22,23,24);4-6H,3H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;24-5H,3,9H2,1-2H3;1-4,9H;2-3H,8H2,1H3;1H,(H2,10,12)/t15-;;;8-;;;;;/m0..0...../s1
InChIKey	QVVUQSRMSAXNBF-LCKROOOISA-N
XLogP	20.61
TPSA	501.81 Å²
H-Bond Donors	9
H-Bond Acceptors	30
Rotatable Bonds	13
Heavy Atoms	148
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.40
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158899730?

The IUPAC name of CID 158899730 (CID 158899730) is not available.

What is the SMILES notation for CID 158899730?

The canonical SMILES for CID 158899730 is CCc1nccc(C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(Cl)c(Cl)nc21.CCc1nccc(C)c1N.CCc1nccc(C)c1N.CCc1nccc(C)c1NC(=O)NC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1ccnc(Br)c1N.NC(=O)c1cc(Cl)c(Cl)nc1Cl.O[B]Oc1ccccc1F.

What is the InChIKey of CID 158899730?

The InChIKey is QVVUQSRMSAXNBF-LCKROOOISA-N. The full InChI is InChI=1S/C25H30Cl2N6O3.C15H13Cl3N4O2.C15H12Cl2N4O2.C10H20N2O2.2C8H12N2.C6H5BFO2.C6H7BrN2.C6H3Cl3N2O/c1-7-18-19(14(2)8-9-28-18)33-22-16(12-17(26)20(27)29-22)21(30-23(33)34)32-11-10-31(13-15(32)3)24(35)36-25(4,5)6;1-3-10-11(7(2)4-5-19-10)20-15(24)22-14(23)8-6-9(16)13(18)21-12(8)17;1-3-10-11(7(2)4-5-18-10)21-13-8(14(22)20-15(21)23)6-9(16)12(17)19-13;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;2*1-3-7-8(9)6(2)4-5-10-7;8-5-3-1-2-4-6(5)10-7-9;1-4-2-3-9-6(7)5(4)8;7-3-1-2(6(10)12)4(8)11-5(3)9/h8-9,12,15H,7,10-11,13H2,1-6H3;4-6H,3H2,1-2H3,(H2,20,22,23,24);4-6H,3H2,1-2H3,(H,20,22,23);8,11H,5-7H2,1-4H3;2*4-5H,3,9H2,1-2H3;1-4,9H;2-3H,8H2,1H3;1H,(H2,10,12)/t15-;;;8-;;;;;/m0..0...../s1.

What are the key properties of CID 158899730?

CID 158899730 has a molecular weight of 2296.40 g/mol, XLogP of 20.61, 13 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158899730 is sourced from PubChem (CID 158899730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).