CID 157311450

C248H168Al2N10O5S3Zn — CID 157311450

IUPAC—
SMILESCc1ccc2cccc(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.Oc1ccccc1-c1nc2ccccc2s1.[Zn].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)n2)cc1
InChIInChI=1S/C49H33N.C47H31NS.C46H30N2S.C45H29N3.C16H12O.C13H9NOS.C12H10O.2C10H9NO.2Al.Zn/c50-34-35-29-48(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;1-3-12-34(13-4-1)44-30-40(31-45(48-44)35-14-5-2-6-15-35)38-18-9-16-36(28-38)32-24-26-33(27-25-32)37-17-10-19-39(29-37)41-21-11-22-43-42-20-7-8-23-46(42)49-47(41)43;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;1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)36-20-12-19-34(28-36)32-17-11-18-33(27-32)35-25-26-41-39-23-8-7-21-37(39)38-22-9-10-24-40(38)42(41)29-35;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;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;;;/h1-33H;1-31H;1-30H;1-29H;1-11,17H;1-8,15H;1-9,13H;2*2-6,12H,1H3;;;/q;;;;;;;;;2*+2;/p-4
InChIKeyPCYVMKLNDUWFHV-UHFFFAOYSA-J
MW3583.69 g/mol
LogP66.42
Rot. Bonds35

About CID 157311450

CID 157311450 (PubChem CID 157311450) has the molecular formula C248H168Al2N10O5S3Zn and a molecular weight of 3583.69 g/mol.

Molecular Properties

Compound NameCID 157311450
PubChem CID157311450
Molecular FormulaC248H168Al2N10O5S3Zn
Molecular Weight3583.69 g/mol
Exact Mass3579.13
IUPAC Name—
SMILESCc1ccc2cccc(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.Oc1ccccc1-c1nc2ccccc2s1.[Zn].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)n2)cc1
InChIInChI=1S/C49H33N.C47H31NS.C46H30N2S.C45H29N3.C16H12O.C13H9NOS.C12H10O.2C10H9NO.2Al.Zn/c50-34-35-29-48(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;1-3-12-34(13-4-1)44-30-40(31-45(48-44)35-14-5-2-6-15-35)38-18-9-16-36(28-38)32-24-26-33(27-25-32)37-17-10-19-39(29-37)41-21-11-22-43-42-20-7-8-23-46(42)49-47(41)43;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;1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)36-20-12-19-34(28-36)32-17-11-18-33(27-32)35-25-26-41-39-23-8-7-21-37(39)38-22-9-10-24-40(38)42(41)29-35;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;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;;;/h1-33H;1-31H;1-30H;1-29H;1-11,17H;1-8,15H;1-9,13H;2*2-6,12H,1H3;;;/q;;;;;;;;;2*+2;/p-4
InChIKeyPCYVMKLNDUWFHV-UHFFFAOYSA-J
XLogP66.42
TPSA196.95 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003583.69
LogP ≤ 566.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 157311450?
The IUPAC name of CID 157311450 (CID 157311450) is not available.
What is the SMILES notation for CID 157311450?
The canonical SMILES for CID 157311450 is 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.Oc1ccccc1-c1nc2ccccc2s1.[Zn].c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)cc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)n2)cc1.
What is the InChIKey of CID 157311450?
The InChIKey is PCYVMKLNDUWFHV-UHFFFAOYSA-J. The full InChI is InChI=1S/C49H33N.C47H31NS.C46H30N2S.C45H29N3.C16H12O.C13H9NOS.C12H10O.2C10H9NO.2Al.Zn/c50-34-35-29-48(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;1-3-12-34(13-4-1)44-30-40(31-45(48-44)35-14-5-2-6-15-35)38-18-9-16-36(28-38)32-24-26-33(27-25-32)37-17-10-19-39(29-37)41-21-11-22-43-42-20-7-8-23-46(42)49-47(41)43;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;1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)36-20-12-19-34(28-36)32-17-11-18-33(27-32)35-25-26-41-39-23-8-7-21-37(39)38-22-9-10-24-40(38)42(41)29-35;17-16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12;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;;;/h1-33H;1-31H;1-30H;1-29H;1-11,17H;1-8,15H;1-9,13H;2*2-6,12H,1H3;;;/q;;;;;;;;;2*+2;/p-4.
What are the key properties of CID 157311450?
CID 157311450 has a molecular weight of 3583.69 g/mol, XLogP of 66.42, 35 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157311450 is sourced from PubChem (CID 157311450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).