CID 158831832

C115H141B2Cl2N23O16 — CID 158831832

IUPAC—
SMILESC.C.C.CC(C)(C)OC(=O)CCCCCCCNC(=O)CCl.[B][B].[H]/N=C(/c1ccc(C(=O)Nc2ccc(O)cc2C(=O)Nc2ccccn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccccn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCN)cc2C(=O)Nc2ccccn2)cc1)N(C)C
InChIInChI=1S/C30H37N7O4.C23H22ClN5O3.C23H23N5O3.C22H21N5O3.C14H26ClNO3.3CH4.B2/c1-37(2)28(32)21-10-12-22(13-11-21)29(39)35-25-15-14-23(41-20-27(38)34-18-7-4-3-6-16-31)19-24(25)30(40)36-26-9-5-8-17-33-26;1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20;1-28(2)21(24)15-7-9-16(10-8-15)22(29)26-19-12-11-17(31-3)14-18(19)23(30)27-20-6-4-5-13-25-20;1-27(2)20(23)14-6-8-15(9-7-14)21(29)25-18-11-10-16(28)13-17(18)22(30)26-19-5-3-4-12-24-19;1-14(2,3)19-13(18)9-7-5-4-6-8-10-16-12(17)11-15;;;;1-2/h5,8-15,17,19,32H,3-4,6-7,16,18,20,31H2,1-2H3,(H,34,38)(H,35,39)(H,33,36,40);4-13,25H,1-3H3,(H,27,30)(H,26,28,31);4-14,24H,1-3H3,(H,26,29)(H,25,27,30);3-13,23,28H,1-2H3,(H,25,29)(H,24,26,30);4-11H2,1-3H3,(H,16,17);3*1H4;/b32-28-;25-21-;24-21-;23-20-;;;;;
InChIKeyFDVBTRWCUZUWMS-HIWXWFBKSA-N
MW2194.07 g/mol
LogP18.45
Rot. Bonds40

About CID 158831832

CID 158831832 (PubChem CID 158831832) has the molecular formula C115H141B2Cl2N23O16 and a molecular weight of 2194.07 g/mol.

Molecular Properties

Compound NameCID 158831832
PubChem CID158831832
Molecular FormulaC115H141B2Cl2N23O16
Molecular Weight2194.07 g/mol
Exact Mass2192.05
IUPAC Name—
SMILESC.C.C.CC(C)(C)OC(=O)CCCCCCCNC(=O)CCl.[B][B].[H]/N=C(/c1ccc(C(=O)Nc2ccc(O)cc2C(=O)Nc2ccccn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccccn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCN)cc2C(=O)Nc2ccccn2)cc1)N(C)C
InChIInChI=1S/C30H37N7O4.C23H22ClN5O3.C23H23N5O3.C22H21N5O3.C14H26ClNO3.3CH4.B2/c1-37(2)28(32)21-10-12-22(13-11-21)29(39)35-25-15-14-23(41-20-27(38)34-18-7-4-3-6-16-31)19-24(25)30(40)36-26-9-5-8-17-33-26;1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20;1-28(2)21(24)15-7-9-16(10-8-15)22(29)26-19-12-11-17(31-3)14-18(19)23(30)27-20-6-4-5-13-25-20;1-27(2)20(23)14-6-8-15(9-7-14)21(29)25-18-11-10-16(28)13-17(18)22(30)26-19-5-3-4-12-24-19;1-14(2,3)19-13(18)9-7-5-4-6-8-10-16-12(17)11-15;;;;1-2/h5,8-15,17,19,32H,3-4,6-7,16,18,20,31H2,1-2H3,(H,34,38)(H,35,39)(H,33,36,40);4-13,25H,1-3H3,(H,27,30)(H,26,28,31);4-14,24H,1-3H3,(H,26,29)(H,25,27,30);3-13,23,28H,1-2H3,(H,25,29)(H,24,26,30);4-11H2,1-3H3,(H,16,17);3*1H4;/b32-28-;25-21-;24-21-;23-20-;;;;;
InChIKeyFDVBTRWCUZUWMS-HIWXWFBKSA-N
XLogP18.45
TPSA551.16 Ų
H-Bond Donors16
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002194.07
LogP ≤ 518.45
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158831832?
The IUPAC name of CID 158831832 (CID 158831832) is not available.
What is the SMILES notation for CID 158831832?
The canonical SMILES for CID 158831832 is C.C.C.CC(C)(C)OC(=O)CCCCCCCNC(=O)CCl.[B][B].[H]/N=C(/c1ccc(C(=O)Nc2ccc(O)cc2C(=O)Nc2ccccn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccccn2)cc1)N(C)C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)NCCCCCCN)cc2C(=O)Nc2ccccn2)cc1)N(C)C.
What is the InChIKey of CID 158831832?
The InChIKey is FDVBTRWCUZUWMS-HIWXWFBKSA-N. The full InChI is InChI=1S/C30H37N7O4.C23H22ClN5O3.C23H23N5O3.C22H21N5O3.C14H26ClNO3.3CH4.B2/c1-37(2)28(32)21-10-12-22(13-11-21)29(39)35-25-15-14-23(41-20-27(38)34-18-7-4-3-6-16-31)19-24(25)30(40)36-26-9-5-8-17-33-26;1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20;1-28(2)21(24)15-7-9-16(10-8-15)22(29)26-19-12-11-17(31-3)14-18(19)23(30)27-20-6-4-5-13-25-20;1-27(2)20(23)14-6-8-15(9-7-14)21(29)25-18-11-10-16(28)13-17(18)22(30)26-19-5-3-4-12-24-19;1-14(2,3)19-13(18)9-7-5-4-6-8-10-16-12(17)11-15;;;;1-2/h5,8-15,17,19,32H,3-4,6-7,16,18,20,31H2,1-2H3,(H,34,38)(H,35,39)(H,33,36,40);4-13,25H,1-3H3,(H,27,30)(H,26,28,31);4-14,24H,1-3H3,(H,26,29)(H,25,27,30);3-13,23,28H,1-2H3,(H,25,29)(H,24,26,30);4-11H2,1-3H3,(H,16,17);3*1H4;/b32-28-;25-21-;24-21-;23-20-;;;;;.
What are the key properties of CID 158831832?
CID 158831832 has a molecular weight of 2194.07 g/mol, XLogP of 18.45, 40 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158831832 is sourced from PubChem (CID 158831832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).