CID 159451791

C151H102Al2CuN15O3P — CID 159451791

IUPAC—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[Cu+2].[H]/P=N/[2H].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)cc(-c1cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c1)c1ccccc12
InChIInChI=1S/C44H28N2.C44H32N2.C32H16N8.C12H10O.C10H9NO.C9H7NO.2Al.Cu.H2NP.H/c1-2-14-33-29(13-1)27-40(35-16-4-3-15-34(33)35)30-25-31(45-41-21-9-5-17-36(41)37-18-6-10-22-42(37)45)28-32(26-30)46-43-23-11-7-19-38(43)39-20-8-12-24-44(39)46;1-3-17-37(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;1-2-10-18-17(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;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;;;;1-2;/h1-28H;1-32H;1-16H;1-9,13H;2-6,12H,1H3;1-6,11H;;;;1-2H;/q;;-2;;;;+1;2*+2;;/p-3/i/hD
InChIKeyLTLWDTOHAUGUNW-DYCDLGHISA-K
MW2324.07 g/mol
LogP38.10
Rot. Bonds16

About CID 159451791

CID 159451791 (PubChem CID 159451791) has the molecular formula C151H102Al2CuN15O3P and a molecular weight of 2324.07 g/mol.

Molecular Properties

Compound NameCID 159451791
PubChem CID159451791
Molecular FormulaC151H102Al2CuN15O3P
Molecular Weight2324.07 g/mol
Exact Mass2321.70
IUPAC Name—
SMILESCc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[Cu+2].[H]/P=N/[2H].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)cc(-c1cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c1)c1ccccc12
InChIInChI=1S/C44H28N2.C44H32N2.C32H16N8.C12H10O.C10H9NO.C9H7NO.2Al.Cu.H2NP.H/c1-2-14-33-29(13-1)27-40(35-16-4-3-15-34(33)35)30-25-31(45-41-21-9-5-17-36(41)37-18-6-10-22-42(37)45)28-32(26-30)46-43-23-11-7-19-38(43)39-20-8-12-24-44(39)46;1-3-17-37(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;1-2-10-18-17(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;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;;;;1-2;/h1-28H;1-32H;1-16H;1-9,13H;2-6,12H,1H3;1-6,11H;;;;1-2H;/q;;-2;;;;+1;2*+2;;/p-3/i/hD
InChIKeyLTLWDTOHAUGUNW-DYCDLGHISA-K
XLogP38.10
TPSA199.20 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002324.07
LogP ≤ 538.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159451791?
The IUPAC name of CID 159451791 (CID 159451791) is not available.
What is the SMILES notation for CID 159451791?
The canonical SMILES for CID 159451791 is Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.[Cu+2].[H]/P=N/[2H].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)cc(-c1cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c1)c1ccccc12.
What is the InChIKey of CID 159451791?
The InChIKey is LTLWDTOHAUGUNW-DYCDLGHISA-K. The full InChI is InChI=1S/C44H28N2.C44H32N2.C32H16N8.C12H10O.C10H9NO.C9H7NO.2Al.Cu.H2NP.H/c1-2-14-33-29(13-1)27-40(35-16-4-3-15-34(33)35)30-25-31(45-41-21-9-5-17-36(41)37-18-6-10-22-42(37)45)28-32(26-30)46-43-23-11-7-19-38(43)39-20-8-12-24-44(39)46;1-3-17-37(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;1-2-10-18-17(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;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;;;;1-2;/h1-28H;1-32H;1-16H;1-9,13H;2-6,12H,1H3;1-6,11H;;;;1-2H;/q;;-2;;;;+1;2*+2;;/p-3/i/hD.
What are the key properties of CID 159451791?
CID 159451791 has a molecular weight of 2324.07 g/mol, XLogP of 38.10, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159451791 is sourced from PubChem (CID 159451791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).