CID 159219065

C327H221Al3N7O11SZn — CID 159219065

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].c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cccc(-c3ccc4oc5cc6oc7ccc(-c8cccc(-c9ccccc9)c8)cc7c6cc5c4c3)c2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.c1ccc2cc(-c3ccc(-c4cc5c6ccccc6c(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C51H32O.C50H32.C49H33N.C42H26O2.C40H26.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;1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;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;1-3-9-27(10-4-1)29-13-7-15-31(21-29)33-17-19-39-35(23-33)37-25-38-36-24-34(18-20-40(36)44-42(38)26-41(37)43-39)32-16-8-14-30(22-32)28-11-5-2-6-12-28;1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40;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;1-32H;1-33H;1-26H;1-26H;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
InChIKeyAGHSEMHEWGVRGW-UHFFFAOYSA-H
MW4602.81 g/mol
LogP85.25
Rot. Bonds36

About CID 159219065

CID 159219065 (PubChem CID 159219065) has the molecular formula C327H221Al3N7O11SZn and a molecular weight of 4602.81 g/mol.

Molecular Properties

Compound NameCID 159219065
PubChem CID159219065
Molecular FormulaC327H221Al3N7O11SZn
Molecular Weight4602.81 g/mol
Exact Mass4597.54
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].c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cccc(-c3ccc4oc5cc6oc7ccc(-c8cccc(-c9ccccc9)c8)cc7c6cc5c4c3)c2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.c1ccc2cc(-c3ccc(-c4cc5c6ccccc6c(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5c5ccccc45)cc3)ccc2c1
InChIInChI=1S/C51H32O.C50H32.C49H33N.C42H26O2.C40H26.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;1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;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;1-3-9-27(10-4-1)29-13-7-15-31(21-29)33-17-19-39-35(23-33)37-25-38-36-24-34(18-20-40(36)44-42(38)26-41(37)43-39)32-16-8-14-30(22-32)28-11-5-2-6-12-28;1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40;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;1-32H;1-33H;1-26H;1-26H;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
InChIKeyAGHSEMHEWGVRGW-UHFFFAOYSA-H
XLogP85.25
TPSA213.93 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms350
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004602.81
LogP ≤ 585.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of CID 159219065?
The IUPAC name of CID 159219065 (CID 159219065) is not available.
What is the SMILES notation for CID 159219065?
The canonical SMILES for CID 159219065 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].c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2cc3ccccc3c3ccccc23)c1.c1ccc(-c2cccc(-c3ccc4oc5cc6oc7ccc(-c8cccc(-c9ccccc9)c8)cc7c6cc5c4c3)c2)cc1.c1ccc(O[Al]Oc2ccccc2-c2nc3ccccc3o2)cc1.c1ccc2cc(-c3ccc(-c4cc5c6ccccc6c(-c6ccc(-c7ccc8ccccc8c7)cc6)cc5c5ccccc45)cc3)ccc2c1.
What is the InChIKey of CID 159219065?
The InChIKey is AGHSEMHEWGVRGW-UHFFFAOYSA-H. The full InChI is InChI=1S/C51H32O.C50H32.C49H33N.C42H26O2.C40H26.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;1-3-11-39-29-41(27-21-33(39)9-1)35-17-23-37(24-18-35)47-31-49-46-16-8-6-14-44(46)48(32-50(49)45-15-7-5-13-43(45)47)38-25-19-36(20-26-38)42-28-22-34-10-2-4-12-40(34)30-42;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;1-3-9-27(10-4-1)29-13-7-15-31(21-29)33-17-19-39-35(23-33)37-25-38-36-24-34(18-20-40(36)44-42(38)26-41(37)43-39)32-16-8-14-30(22-32)28-11-5-2-6-12-28;1-2-9-28-22-31(17-16-27(28)8-1)33-21-20-32-23-30(18-19-34(32)24-33)29-11-7-12-35(25-29)40-26-36-10-3-4-13-37(36)38-14-5-6-15-39(38)40;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;1-32H;1-33H;1-26H;1-26H;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 159219065?
CID 159219065 has a molecular weight of 4602.81 g/mol, XLogP of 85.25, 36 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159219065 is sourced from PubChem (CID 159219065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).