CID 159172835

C175H126Al2BCuN17O3P2 — CID 159172835

IUPAC—
SMILESC.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[B]CP.[Cu+2].[H]/P=N/[2H].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C44H32N2.C36H24N2.C32H16N8.C30H20N2.C12H10O.C10H9NO.C9H7NO.CH4BP.CH4.2Al.Cu.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;2-1-3;;;;;1-2;/h1-32H;1-24H;1-16H;1-20H;1-9,13H;2-6,12H,1H3;1-6,11H;1,3H2;1H4;;;;1-2H;/q;;-2;;;;;;;+1;2*+2;;/p-3/i/hD
InChIKeyRABQSIKUBAAMDU-DYCDLGHISA-K
MW2706.33 g/mol
LogP44.30
Rot. Bonds18

About CID 159172835

CID 159172835 (PubChem CID 159172835) has the molecular formula C175H126Al2BCuN17O3P2 and a molecular weight of 2706.33 g/mol.

Molecular Properties

Compound NameCID 159172835
PubChem CID159172835
Molecular FormulaC175H126Al2BCuN17O3P2
Molecular Weight2706.33 g/mol
Exact Mass2703.88
IUPAC Name—
SMILESC.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[B]CP.[Cu+2].[H]/P=N/[2H].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C44H32N2.C36H24N2.C32H16N8.C30H20N2.C12H10O.C10H9NO.C9H7NO.CH4BP.CH4.2Al.Cu.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;2-1-3;;;;;1-2;/h1-32H;1-24H;1-16H;1-20H;1-9,13H;2-6,12H,1H3;1-6,11H;1,3H2;1H4;;;;1-2H;/q;;-2;;;;;;;+1;2*+2;;/p-3/i/hD
InChIKeyRABQSIKUBAAMDU-DYCDLGHISA-K
XLogP44.30
TPSA209.06 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002706.33
LogP ≤ 544.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159172835?
The IUPAC name of CID 159172835 (CID 159172835) is not available.
What is the SMILES notation for CID 159172835?
The canonical SMILES for CID 159172835 is C.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[B]CP.[Cu+2].[H]/P=N/[2H].c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 159172835?
The InChIKey is RABQSIKUBAAMDU-DYCDLGHISA-K. The full InChI is InChI=1S/C44H32N2.C36H24N2.C32H16N8.C30H20N2.C12H10O.C10H9NO.C9H7NO.CH4BP.CH4.2Al.Cu.H2NP.H/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;2-1-3;;;;;1-2;/h1-32H;1-24H;1-16H;1-20H;1-9,13H;2-6,12H,1H3;1-6,11H;1,3H2;1H4;;;;1-2H;/q;;-2;;;;;;;+1;2*+2;;/p-3/i/hD.
What are the key properties of CID 159172835?
CID 159172835 has a molecular weight of 2706.33 g/mol, XLogP of 44.30, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159172835 is sourced from PubChem (CID 159172835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).