CID 159763510

C241H167Al3N9O9S2Zn — CID 159763510

IUPAC—
SMILESCN1c2ccccc2N2c3ccccc3CC12.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.N#Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c1.O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3ccccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Oc1ccccc1-c1nc2ccccc2s1.[Zn].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C51H32O.C49H33N.C46H30N2S.C16H12O.C15H14N2.C13H9NO2.C13H9NOS.C12H10O.2C10H9NO.C6H6O.3Al.Zn/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;50-34-35-29-48(33-49(30-35)47-16-8-15-46(32-47)41-23-19-39(20-24-41)37-11-5-2-6-12-37)43-27-25-42(26-28-43)45-14-7-13-44(31-45)40-21-17-38(18-22-40)36-9-3-1-4-10-36;1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;1-16-13-8-4-5-9-14(13)17-12-7-3-2-6-11(12)10-15(16)17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6-4-2-1-3-5-6;;;;/h1-27,29-30,40H,28H2;1-33H;1-30H;1-11,17H;2-9,15H,10H2,1H3;2*1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;;;;/q;;;;;;;;;;;3*+2;/p-6
InChIKeyKSYPBURYPIAGCC-UHFFFAOYSA-H
MW3543.51 g/mol
LogP60.52
Rot. Bonds31

About CID 159763510

CID 159763510 (PubChem CID 159763510) has the molecular formula C241H167Al3N9O9S2Zn and a molecular weight of 3543.51 g/mol.

Molecular Properties

Compound NameCID 159763510
PubChem CID159763510
Molecular FormulaC241H167Al3N9O9S2Zn
Molecular Weight3543.51 g/mol
Exact Mass3539.11
IUPAC Name—
SMILESCN1c2ccccc2N2c3ccccc3CC12.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.N#Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c1.O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3ccccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Oc1ccccc1-c1nc2ccccc2s1.[Zn].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C51H32O.C49H33N.C46H30N2S.C16H12O.C15H14N2.C13H9NO2.C13H9NOS.C12H10O.2C10H9NO.C6H6O.3Al.Zn/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;50-34-35-29-48(33-49(30-35)47-16-8-15-46(32-47)41-23-19-39(20-24-41)37-11-5-2-6-12-37)43-27-25-42(26-28-43)45-14-7-13-44(31-45)40-21-17-38(18-22-40)36-9-3-1-4-10-36;1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;1-16-13-8-4-5-9-14(13)17-12-7-3-2-6-11(12)10-15(16)17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6-4-2-1-3-5-6;;;;/h1-27,29-30,40H,28H2;1-33H;1-30H;1-11,17H;2-9,15H,10H2,1H3;2*1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;;;;/q;;;;;;;;;;;3*+2;/p-6
InChIKeyKSYPBURYPIAGCC-UHFFFAOYSA-H
XLogP60.52
TPSA213.43 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms265
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003543.51
LogP ≤ 560.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159763510?
The IUPAC name of CID 159763510 (CID 159763510) is not available.
What is the SMILES notation for CID 159763510?
The canonical SMILES for CID 159763510 is CN1c2ccccc2N2c3ccccc3CC12.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[Al]Oc3ccc4cc(-c5ccccc5)ccc4c3)c2n1.N#Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)cc2)cc(-c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c1.O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3ccccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Oc1ccccc1-c1nc2ccccc2s1.[Zn].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of CID 159763510?
The InChIKey is KSYPBURYPIAGCC-UHFFFAOYSA-H. The full InChI is InChI=1S/C51H32O.C49H33N.C46H30N2S.C16H12O.C15H14N2.C13H9NO2.C13H9NOS.C12H10O.2C10H9NO.C6H6O.3Al.Zn/c52-49(31-25-27-39-37-17-5-11-23-45(37)50(47(39)29-31)41-19-7-1-13-33(41)34-14-2-8-20-42(34)50)32-26-28-40-38-18-6-12-24-46(38)51(48(40)30-32)43-21-9-3-15-35(43)36-16-4-10-22-44(36)51;50-34-35-29-48(33-49(30-35)47-16-8-15-46(32-47)41-23-19-39(20-24-41)37-11-5-2-6-12-37)43-27-25-42(26-28-43)45-14-7-13-44(31-45)40-21-17-38(18-22-40)36-9-3-1-4-10-36;1-3-12-33(13-4-1)42-30-43(48-46(47-42)34-14-5-2-6-15-34)38-19-10-17-36(29-38)32-26-24-31(25-27-32)35-16-9-18-37(28-35)39-21-11-22-41-40-20-7-8-23-44(40)49-45(39)41;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;1-16-13-8-4-5-9-14(13)17-12-7-3-2-6-11(12)10-15(16)17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;7-6-4-2-1-3-5-6;;;;/h1-27,29-30,40H,28H2;1-33H;1-30H;1-11,17H;2-9,15H,10H2,1H3;2*1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;;;;/q;;;;;;;;;;;3*+2;/p-6.
What are the key properties of CID 159763510?
CID 159763510 has a molecular weight of 3543.51 g/mol, XLogP of 60.52, 31 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159763510 is sourced from PubChem (CID 159763510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).