CID 157371981

C244H176Al3N9O9S2+ — CID 157371981

IUPAC—
SMILESC.C.CN1c2ccccc2C2c3ccccc3CN21.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.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.c1ccc2c(c1)OC[n+]1c-2sc2ccccc21
InChIInChI=1S/C51H32O.C49H33N.C46H30N2S.C16H12O.C15H14N2.C14H10NOS.C13H9NO2.C12H10O.2C10H9NO.C6H6O.2CH4.3Al/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;1-16-14-9-5-4-8-13(14)15-12-7-3-2-6-11(12)10-17(15)16;1-3-7-12-10(5-1)14-15(9-16-12)11-6-2-4-8-13(11)17-14;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;1-8H,9H2;1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;2*1H4;;;/q;;;;;+1;;;;;;;;3*+2/p-6
InChIKeySMKFMEGCGBIGOW-UHFFFAOYSA-H
MW3523.23 g/mol
LogP61.13
Rot. Bonds30

About CID 157371981

CID 157371981 (PubChem CID 157371981) has the molecular formula C244H176Al3N9O9S2+ and a molecular weight of 3523.23 g/mol.

Molecular Properties

Compound NameCID 157371981
PubChem CID157371981
Molecular FormulaC244H176Al3N9O9S2+
Molecular Weight3523.23 g/mol
Exact Mass3520.25
IUPAC Name—
SMILESC.C.CN1c2ccccc2C2c3ccccc3CN21.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.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.c1ccc2c(c1)OC[n+]1c-2sc2ccccc21
InChIInChI=1S/C51H32O.C49H33N.C46H30N2S.C16H12O.C15H14N2.C14H10NOS.C13H9NO2.C12H10O.2C10H9NO.C6H6O.2CH4.3Al/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;1-16-14-9-5-4-8-13(14)15-12-7-3-2-6-11(12)10-17(15)16;1-3-7-12-10(5-1)14-15(9-16-12)11-6-2-4-8-13(11)17-14;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;1-8H,9H2;1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;2*1H4;;;/q;;;;;+1;;;;;;;;3*+2/p-6
InChIKeySMKFMEGCGBIGOW-UHFFFAOYSA-H
XLogP61.13
TPSA193.42 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003523.23
LogP ≤ 561.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157371981?
The IUPAC name of CID 157371981 (CID 157371981) is not available.
What is the SMILES notation for CID 157371981?
The canonical SMILES for CID 157371981 is C.C.CN1c2ccccc2C2c3ccccc3CN21.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.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.c1ccc2c(c1)OC[n+]1c-2sc2ccccc21.
What is the InChIKey of CID 157371981?
The InChIKey is SMKFMEGCGBIGOW-UHFFFAOYSA-H. The full InChI is InChI=1S/C51H32O.C49H33N.C46H30N2S.C16H12O.C15H14N2.C14H10NOS.C13H9NO2.C12H10O.2C10H9NO.C6H6O.2CH4.3Al/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;1-16-14-9-5-4-8-13(14)15-12-7-3-2-6-11(12)10-17(15)16;1-3-7-12-10(5-1)14-15(9-16-12)11-6-2-4-8-13(11)17-14;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;1-8H,9H2;1-8,15H;1-9,13H;2*2-6,12H,1H3;1-5,7H;2*1H4;;;/q;;;;;+1;;;;;;;;3*+2/p-6.
What are the key properties of CID 157371981?
CID 157371981 has a molecular weight of 3523.23 g/mol, XLogP of 61.13, 30 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157371981 is sourced from PubChem (CID 157371981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).