CID 158416376

C249H169Al2N10O5S3+ — CID 158416376

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.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.c1ccc2c(c1)OC[n+]1c-2sc2ccccc21
InChIInChI=1S/C49H33N.C47H31NS.C46H30N2S.C45H29N3.C16H12O.C14H10NOS.C12H10O.2C10H9NO.2Al/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;1-3-7-12-10(5-1)14-15(9-16-12)11-6-2-4-8-13(11)17-14;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;1-8H,9H2;1-9,13H;2*2-6,12H,1H3;;/q;;;;;+1;;;;2*+2/p-4
InChIKeyFGOIOPPMMNRBAD-UHFFFAOYSA-J
MW3531.32 g/mol
LogP65.95
Rot. Bonds34

About CID 158416376

CID 158416376 (PubChem CID 158416376) has the molecular formula C249H169Al2N10O5S3+ and a molecular weight of 3531.32 g/mol.

Molecular Properties

Compound NameCID 158416376
PubChem CID158416376
Molecular FormulaC249H169Al2N10O5S3+
Molecular Weight3531.32 g/mol
Exact Mass3528.21
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.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.c1ccc2c(c1)OC[n+]1c-2sc2ccccc21
InChIInChI=1S/C49H33N.C47H31NS.C46H30N2S.C45H29N3.C16H12O.C14H10NOS.C12H10O.2C10H9NO.2Al/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;1-3-7-12-10(5-1)14-15(9-16-12)11-6-2-4-8-13(11)17-14;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;1-8H,9H2;1-9,13H;2*2-6,12H,1H3;;/q;;;;;+1;;;;2*+2/p-4
InChIKeyFGOIOPPMMNRBAD-UHFFFAOYSA-J
XLogP65.95
TPSA176.94 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003531.32
LogP ≤ 565.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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4-(3-dibenzothiophen-4-ylphenyl)-2-(4-methylphenyl)-6-(3-phenylphenyl)pyrimidine
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3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
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4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(2-naphthalen-2-ylphenyl)-2-phenylpyrimidine
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Frequently Asked Questions

What is the IUPAC name of CID 158416376?
The IUPAC name of CID 158416376 (CID 158416376) is not available.
What is the SMILES notation for CID 158416376?
The canonical SMILES for CID 158416376 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.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.c1ccc2c(c1)OC[n+]1c-2sc2ccccc21.
What is the InChIKey of CID 158416376?
The InChIKey is FGOIOPPMMNRBAD-UHFFFAOYSA-J. The full InChI is InChI=1S/C49H33N.C47H31NS.C46H30N2S.C45H29N3.C16H12O.C14H10NOS.C12H10O.2C10H9NO.2Al/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;1-3-7-12-10(5-1)14-15(9-16-12)11-6-2-4-8-13(11)17-14;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;1-8H,9H2;1-9,13H;2*2-6,12H,1H3;;/q;;;;;+1;;;;2*+2/p-4.
What are the key properties of CID 158416376?
CID 158416376 has a molecular weight of 3531.32 g/mol, XLogP of 65.95, 34 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158416376 is sourced from PubChem (CID 158416376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).