CID 157074174

C123H140F4I5N22O12V2-2 — CID 157074174

IUPAC—
SMILESC.C.C.C.CC(C)C(=O)O.CC(C)c1nc2ncccc2c(=O)o1.Cc1ccc(-n2c(C(C)C)nc3ncccc3c2=O)cc1.Cc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1.Cc1ccc(-n2c([C@@H](C)N)nc3ncccc3c2=O)cc1.Cc1ccc(-n2c([C@@H](C)NCc3cccnc3)nc3ncccc3c2=O)cc1.Cc1ccc(NC(=O)c2cccnc2NC(=O)C(C)C)cc1.I[V](I)I.I[V]I.[3H]F.[CH3-].[CH3-]
InChIInChI=1S/C31H26F3N5O3.C22H21N5O.C17H19N3O2.C17H17N3O.C16H16N4O.C10H10N2O2.C4H8O2.4CH4.2CH3.FH.5HI.2V/c1-20-7-11-24(12-8-20)39-29(37-28-26(30(39)41)6-4-16-36-28)21(2)38(19-23-5-3-15-35-18-23)27(40)17-22-9-13-25(14-10-22)42-31(32,33)34;1-15-7-9-18(10-8-15)27-21(16(2)25-14-17-5-3-11-23-13-17)26-20-19(22(27)28)6-4-12-24-20;1-11(2)16(21)20-15-14(5-4-10-18-15)17(22)19-13-8-6-12(3)7-9-13;1-11(2)16-19-15-14(5-4-10-18-15)17(21)20(16)13-8-6-12(3)7-9-13;1-10-5-7-12(8-6-10)20-15(11(2)17)19-14-13(16(20)21)4-3-9-18-14;1-6(2)9-12-8-7(10(13)14-9)4-3-5-11-8;1-3(2)4(5)6;;;;;;;;;;;;;;/h3-16,18,21H,17,19H2,1-2H3;3-13,16,25H,14H2,1-2H3;4-11H,1-3H3,(H,19,22)(H,18,20,21);4-11H,1-3H3;3-9,11H,17H2,1-2H3;3-6H,1-2H3;3H,1-2H3,(H,5,6);4*1H4;2*1H3;6*1H;;/q;;;;;;;;;;;2*-1;;;;;;;+2;+3/p-5/t21-;16-;;;11-;;;;;;;;;;;;;;;;/m11..1................/s1/i/hT
InChIKeyGAMUNFRQZFXBDM-PYKPJTRJSA-I
MW2933.02 g/mol
LogP28.06
Rot. Bonds23

About CID 157074174

CID 157074174 (PubChem CID 157074174) has the molecular formula C123H140F4I5N22O12V2-2 and a molecular weight of 2933.02 g/mol.

Molecular Properties

Compound NameCID 157074174
PubChem CID157074174
Molecular FormulaC123H140F4I5N22O12V2-2
Molecular Weight2933.02 g/mol
Exact Mass2931.52
IUPAC Name—
SMILESC.C.C.C.CC(C)C(=O)O.CC(C)c1nc2ncccc2c(=O)o1.Cc1ccc(-n2c(C(C)C)nc3ncccc3c2=O)cc1.Cc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1.Cc1ccc(-n2c([C@@H](C)N)nc3ncccc3c2=O)cc1.Cc1ccc(-n2c([C@@H](C)NCc3cccnc3)nc3ncccc3c2=O)cc1.Cc1ccc(NC(=O)c2cccnc2NC(=O)C(C)C)cc1.I[V](I)I.I[V]I.[3H]F.[CH3-].[CH3-]
InChIInChI=1S/C31H26F3N5O3.C22H21N5O.C17H19N3O2.C17H17N3O.C16H16N4O.C10H10N2O2.C4H8O2.4CH4.2CH3.FH.5HI.2V/c1-20-7-11-24(12-8-20)39-29(37-28-26(30(39)41)6-4-16-36-28)21(2)38(19-23-5-3-15-35-18-23)27(40)17-22-9-13-25(14-10-22)42-31(32,33)34;1-15-7-9-18(10-8-15)27-21(16(2)25-14-17-5-3-11-23-13-17)26-20-19(22(27)28)6-4-12-24-20;1-11(2)16(21)20-15-14(5-4-10-18-15)17(22)19-13-8-6-12(3)7-9-13;1-11(2)16-19-15-14(5-4-10-18-15)17(21)20(16)13-8-6-12(3)7-9-13;1-10-5-7-12(8-6-10)20-15(11(2)17)19-14-13(16(20)21)4-3-9-18-14;1-6(2)9-12-8-7(10(13)14-9)4-3-5-11-8;1-3(2)4(5)6;;;;;;;;;;;;;;/h3-16,18,21H,17,19H2,1-2H3;3-13,16,25H,14H2,1-2H3;4-11H,1-3H3,(H,19,22)(H,18,20,21);4-11H,1-3H3;3-9,11H,17H2,1-2H3;3-6H,1-2H3;3H,1-2H3,(H,5,6);4*1H4;2*1H3;6*1H;;/q;;;;;;;;;;;2*-1;;;;;;;+2;+3/p-5/t21-;16-;;;11-;;;;;;;;;;;;;;;;/m11..1................/s1/i/hT
InChIKeyGAMUNFRQZFXBDM-PYKPJTRJSA-I
XLogP28.06
TPSA448.87 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002933.02
LogP ≤ 528.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze CID 157074174 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157074174?
The IUPAC name of CID 157074174 (CID 157074174) is not available.
What is the SMILES notation for CID 157074174?
The canonical SMILES for CID 157074174 is C.C.C.C.CC(C)C(=O)O.CC(C)c1nc2ncccc2c(=O)o1.Cc1ccc(-n2c(C(C)C)nc3ncccc3c2=O)cc1.Cc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1.Cc1ccc(-n2c([C@@H](C)N)nc3ncccc3c2=O)cc1.Cc1ccc(-n2c([C@@H](C)NCc3cccnc3)nc3ncccc3c2=O)cc1.Cc1ccc(NC(=O)c2cccnc2NC(=O)C(C)C)cc1.I[V](I)I.I[V]I.[3H]F.[CH3-].[CH3-].
What is the InChIKey of CID 157074174?
The InChIKey is GAMUNFRQZFXBDM-PYKPJTRJSA-I. The full InChI is InChI=1S/C31H26F3N5O3.C22H21N5O.C17H19N3O2.C17H17N3O.C16H16N4O.C10H10N2O2.C4H8O2.4CH4.2CH3.FH.5HI.2V/c1-20-7-11-24(12-8-20)39-29(37-28-26(30(39)41)6-4-16-36-28)21(2)38(19-23-5-3-15-35-18-23)27(40)17-22-9-13-25(14-10-22)42-31(32,33)34;1-15-7-9-18(10-8-15)27-21(16(2)25-14-17-5-3-11-23-13-17)26-20-19(22(27)28)6-4-12-24-20;1-11(2)16(21)20-15-14(5-4-10-18-15)17(22)19-13-8-6-12(3)7-9-13;1-11(2)16-19-15-14(5-4-10-18-15)17(21)20(16)13-8-6-12(3)7-9-13;1-10-5-7-12(8-6-10)20-15(11(2)17)19-14-13(16(20)21)4-3-9-18-14;1-6(2)9-12-8-7(10(13)14-9)4-3-5-11-8;1-3(2)4(5)6;;;;;;;;;;;;;;/h3-16,18,21H,17,19H2,1-2H3;3-13,16,25H,14H2,1-2H3;4-11H,1-3H3,(H,19,22)(H,18,20,21);4-11H,1-3H3;3-9,11H,17H2,1-2H3;3-6H,1-2H3;3H,1-2H3,(H,5,6);4*1H4;2*1H3;6*1H;;/q;;;;;;;;;;;2*-1;;;;;;;+2;+3/p-5/t21-;16-;;;11-;;;;;;;;;;;;;;;;/m11..1................/s1/i/hT.
What are the key properties of CID 157074174?
CID 157074174 has a molecular weight of 2933.02 g/mol, XLogP of 28.06, 23 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157074174 is sourced from PubChem (CID 157074174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).