CID 159349450

C126H131BBr5N24O13P — CID 159349450

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CN1C(=O)C(=O)Cc2ccc(Br)cc21.CN1C(=O)C(=O)Cc2ccc(C(N)=C/C=N/Cc3ccccc3)cc21.Cn1c(=O)c(Br)nc2ccc(C(N)=C/C=N/Cc3ccccc3)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3ccn(Cc4ccccc4)n3)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3ccn[nH]3)cc21.Nc1ccc(N2CCOCC2)cc1.O=P(Br)(Br)Br.[B]c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C29H28N6O2.C22H22N6O2.C20H19N3O2.C19H17BrN4O.C10H9BN2.C10H8BrNO2.C10H14N2O.C6H14O2.Br3OP/c1-33-27-19-22(25-13-14-35(32-25)20-21-5-3-2-4-6-21)7-12-26(27)31-28(29(33)36)30-23-8-10-24(11-9-23)34-15-17-37-18-16-34;1-27-20-14-15(18-8-9-23-26-18)2-7-19(20)25-21(22(27)29)24-16-3-5-17(6-4-16)28-10-12-30-13-11-28;1-23-18-11-15(7-8-16(18)12-19(24)20(23)25)17(21)9-10-22-13-14-5-3-2-4-6-14;1-24-17-11-14(7-8-16(17)23-18(20)19(24)25)15(21)9-10-22-12-13-5-3-2-4-6-13;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;1-12-8-5-7(11)3-2-6(8)4-9(13)10(12)14;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-5(2,7)6(3,4)8;1-5(2,3)4/h2-14,19H,15-18,20H2,1H3,(H,30,31);2-9,14H,10-13H2,1H3,(H,23,26)(H,24,25);2-11H,12-13,21H2,1H3;2-11H,12,21H2,1H3;1-7H,8H2;2-3,5H,4H2,1H3;1-4H,5-8,11H2;7-8H,1-4H3;/b;;17-9?,22-10+;15-9?,22-10+;;;;;
InChIKeyFNACLQPLHYDUEY-ONWHPQTFSA-N
MW2630.89 g/mol
LogP20.12
Rot. Bonds22

About CID 159349450

CID 159349450 (PubChem CID 159349450) has the molecular formula C126H131BBr5N24O13P and a molecular weight of 2630.89 g/mol.

Molecular Properties

Compound NameCID 159349450
PubChem CID159349450
Molecular FormulaC126H131BBr5N24O13P
Molecular Weight2630.89 g/mol
Exact Mass2624.61
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CN1C(=O)C(=O)Cc2ccc(Br)cc21.CN1C(=O)C(=O)Cc2ccc(C(N)=C/C=N/Cc3ccccc3)cc21.Cn1c(=O)c(Br)nc2ccc(C(N)=C/C=N/Cc3ccccc3)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3ccn(Cc4ccccc4)n3)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3ccn[nH]3)cc21.Nc1ccc(N2CCOCC2)cc1.O=P(Br)(Br)Br.[B]c1ccn(Cc2ccccc2)n1
InChIInChI=1S/C29H28N6O2.C22H22N6O2.C20H19N3O2.C19H17BrN4O.C10H9BN2.C10H8BrNO2.C10H14N2O.C6H14O2.Br3OP/c1-33-27-19-22(25-13-14-35(32-25)20-21-5-3-2-4-6-21)7-12-26(27)31-28(29(33)36)30-23-8-10-24(11-9-23)34-15-17-37-18-16-34;1-27-20-14-15(18-8-9-23-26-18)2-7-19(20)25-21(22(27)29)24-16-3-5-17(6-4-16)28-10-12-30-13-11-28;1-23-18-11-15(7-8-16(18)12-19(24)20(23)25)17(21)9-10-22-13-14-5-3-2-4-6-14;1-24-17-11-14(7-8-16(17)23-18(20)19(24)25)15(21)9-10-22-12-13-5-3-2-4-6-13;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;1-12-8-5-7(11)3-2-6(8)4-9(13)10(12)14;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-5(2,7)6(3,4)8;1-5(2,3)4/h2-14,19H,15-18,20H2,1H3,(H,30,31);2-9,14H,10-13H2,1H3,(H,23,26)(H,24,25);2-11H,12-13,21H2,1H3;2-11H,12,21H2,1H3;1-7H,8H2;2-3,5H,4H2,1H3;1-4H,5-8,11H2;7-8H,1-4H3;/b;;17-9?,22-10+;15-9?,22-10+;;;;;
InChIKeyFNACLQPLHYDUEY-ONWHPQTFSA-N
XLogP20.12
TPSA465.53 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds22
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002630.89
LogP ≤ 520.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159349450?
The IUPAC name of CID 159349450 (CID 159349450) is not available.
What is the SMILES notation for CID 159349450?
The canonical SMILES for CID 159349450 is CC(C)(O)C(C)(C)O.CN1C(=O)C(=O)Cc2ccc(Br)cc21.CN1C(=O)C(=O)Cc2ccc(C(N)=C/C=N/Cc3ccccc3)cc21.Cn1c(=O)c(Br)nc2ccc(C(N)=C/C=N/Cc3ccccc3)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3ccn(Cc4ccccc4)n3)cc21.Cn1c(=O)c(Nc2ccc(N3CCOCC3)cc2)nc2ccc(-c3ccn[nH]3)cc21.Nc1ccc(N2CCOCC2)cc1.O=P(Br)(Br)Br.[B]c1ccn(Cc2ccccc2)n1.
What is the InChIKey of CID 159349450?
The InChIKey is FNACLQPLHYDUEY-ONWHPQTFSA-N. The full InChI is InChI=1S/C29H28N6O2.C22H22N6O2.C20H19N3O2.C19H17BrN4O.C10H9BN2.C10H8BrNO2.C10H14N2O.C6H14O2.Br3OP/c1-33-27-19-22(25-13-14-35(32-25)20-21-5-3-2-4-6-21)7-12-26(27)31-28(29(33)36)30-23-8-10-24(11-9-23)34-15-17-37-18-16-34;1-27-20-14-15(18-8-9-23-26-18)2-7-19(20)25-21(22(27)29)24-16-3-5-17(6-4-16)28-10-12-30-13-11-28;1-23-18-11-15(7-8-16(18)12-19(24)20(23)25)17(21)9-10-22-13-14-5-3-2-4-6-14;1-24-17-11-14(7-8-16(17)23-18(20)19(24)25)15(21)9-10-22-12-13-5-3-2-4-6-13;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;1-12-8-5-7(11)3-2-6(8)4-9(13)10(12)14;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-5(2,7)6(3,4)8;1-5(2,3)4/h2-14,19H,15-18,20H2,1H3,(H,30,31);2-9,14H,10-13H2,1H3,(H,23,26)(H,24,25);2-11H,12-13,21H2,1H3;2-11H,12,21H2,1H3;1-7H,8H2;2-3,5H,4H2,1H3;1-4H,5-8,11H2;7-8H,1-4H3;/b;;17-9?,22-10+;15-9?,22-10+;;;;;.
What are the key properties of CID 159349450?
CID 159349450 has a molecular weight of 2630.89 g/mol, XLogP of 20.12, 22 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159349450 is sourced from PubChem (CID 159349450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).