CID 158641469

C328H253Al5N27O25S8 — CID 158641469

IUPAC—
SMILESC=Cn1c(-c2ccc(N3C(C)=C(C)OC(C)=C3C)cc2O)nc2ccccc21.CC1=C(C)N(c2ccc(-c3nc4ccccc4o3)c(O)c2)C(C)=C(C)O1.CC1=C(C)N(c2ccc(-c3nc4ccccc4o3)c(O)c2)C(C)=C(C)S1.CC1=C(C)N(c2ccc(-c3nc4ccccc4s3)c(O)c2)C(C)=C(C)O1.CC1=C(C)N(c2ccc(-c3nc4ccccc4s3)c(O)c2)C(C)=C(C)S1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4o3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4s3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Sc5ccccc54)ccc3-c3nc4ccccc4o3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Sc5ccccc54)ccc3-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C31H21N3O2.C25H16N2O3.2C25H16N2O2S.C25H16N2OS2.C23H23N3O2.C21H20N2O3.2C21H20N2O2S.C21H20N2OS2.5C18H15NO.5Al/c35-28-20-22(33-26-14-6-8-16-29(26)36-30-17-9-7-15-27(30)33)18-19-23(28)31-32-24-12-4-5-13-25(24)34(31)21-10-2-1-3-11-21;28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)30-25)27-19-8-2-5-11-23(19)29-24-12-6-3-9-20(24)27;28-21-15-16(13-14-17(21)25-26-18-7-1-6-12-24(18)30-25)27-19-8-2-4-10-22(19)29-23-11-5-3-9-20(23)27;28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)29-25)27-19-8-2-5-11-23(19)30-24-12-6-3-9-20(24)27;28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)30-25)27-19-8-2-5-11-23(19)29-24-12-6-3-9-20(24)27;1-6-25-21-10-8-7-9-20(21)24-23(25)19-12-11-18(13-22(19)27)26-14(2)16(4)28-17(5)15(26)3;1-12-14(3)25-15(4)13(2)23(12)16-9-10-17(19(24)11-16)21-22-18-7-5-6-8-20(18)26-21;1-12-14(3)26-15(4)13(2)23(12)16-9-10-17(19(24)11-16)21-22-18-7-5-6-8-20(18)25-21;2*1-12-14(3)25-15(4)13(2)23(12)16-9-10-17(19(24)11-16)21-22-18-7-5-6-8-20(18)26-21;5*20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;;;;/h1-20,35H;4*1-15,28H;6-13,27H,1H2,2-5H3;4*5-11,24H,1-4H3;5*1-14,20H;;;;;/q;;;;;;;;;;;;;;;5*+2/p-10
InChIKeyIALAKNBCKRILQE-UHFFFAOYSA-D
MW5364.24 g/mol
LogP90.89
Rot. Bonds57

About CID 158641469

CID 158641469 (PubChem CID 158641469) has the molecular formula C328H253Al5N27O25S8 and a molecular weight of 5364.24 g/mol.

Molecular Properties

Compound NameCID 158641469
PubChem CID158641469
Molecular FormulaC328H253Al5N27O25S8
Molecular Weight5364.24 g/mol
Exact Mass5359.62
IUPAC Name—
SMILESC=Cn1c(-c2ccc(N3C(C)=C(C)OC(C)=C3C)cc2O)nc2ccccc21.CC1=C(C)N(c2ccc(-c3nc4ccccc4o3)c(O)c2)C(C)=C(C)O1.CC1=C(C)N(c2ccc(-c3nc4ccccc4o3)c(O)c2)C(C)=C(C)S1.CC1=C(C)N(c2ccc(-c3nc4ccccc4s3)c(O)c2)C(C)=C(C)O1.CC1=C(C)N(c2ccc(-c3nc4ccccc4s3)c(O)c2)C(C)=C(C)S1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4o3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4s3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Sc5ccccc54)ccc3-c3nc4ccccc4o3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Sc5ccccc54)ccc3-c3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C31H21N3O2.C25H16N2O3.2C25H16N2O2S.C25H16N2OS2.C23H23N3O2.C21H20N2O3.2C21H20N2O2S.C21H20N2OS2.5C18H15NO.5Al/c35-28-20-22(33-26-14-6-8-16-29(26)36-30-17-9-7-15-27(30)33)18-19-23(28)31-32-24-12-4-5-13-25(24)34(31)21-10-2-1-3-11-21;28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)30-25)27-19-8-2-5-11-23(19)29-24-12-6-3-9-20(24)27;28-21-15-16(13-14-17(21)25-26-18-7-1-6-12-24(18)30-25)27-19-8-2-4-10-22(19)29-23-11-5-3-9-20(23)27;28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)29-25)27-19-8-2-5-11-23(19)30-24-12-6-3-9-20(24)27;28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)30-25)27-19-8-2-5-11-23(19)29-24-12-6-3-9-20(24)27;1-6-25-21-10-8-7-9-20(21)24-23(25)19-12-11-18(13-22(19)27)26-14(2)16(4)28-17(5)15(26)3;1-12-14(3)25-15(4)13(2)23(12)16-9-10-17(19(24)11-16)21-22-18-7-5-6-8-20(18)26-21;1-12-14(3)26-15(4)13(2)23(12)16-9-10-17(19(24)11-16)21-22-18-7-5-6-8-20(18)25-21;2*1-12-14(3)25-15(4)13(2)23(12)16-9-10-17(19(24)11-16)21-22-18-7-5-6-8-20(18)26-21;5*20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;;;;/h1-20,35H;4*1-15,28H;6-13,27H,1H2,2-5H3;4*5-11,24H,1-4H3;5*1-14,20H;;;;;/q;;;;;;;;;;;;;;;5*+2/p-10
InChIKeyIALAKNBCKRILQE-UHFFFAOYSA-D
XLogP90.89
TPSA488.75 Ų
H-Bond Donors5
H-Bond Acceptors60
Rotatable Bonds57
Heavy Atoms393
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005364.24
LogP ≤ 590.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1060

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Frequently Asked Questions

What is the IUPAC name of CID 158641469?
The IUPAC name of CID 158641469 (CID 158641469) is not available.
What is the SMILES notation for CID 158641469?
The canonical SMILES for CID 158641469 is C=Cn1c(-c2ccc(N3C(C)=C(C)OC(C)=C3C)cc2O)nc2ccccc21.CC1=C(C)N(c2ccc(-c3nc4ccccc4o3)c(O)c2)C(C)=C(C)O1.CC1=C(C)N(c2ccc(-c3nc4ccccc4o3)c(O)c2)C(C)=C(C)S1.CC1=C(C)N(c2ccc(-c3nc4ccccc4s3)c(O)c2)C(C)=C(C)O1.CC1=C(C)N(c2ccc(-c3nc4ccccc4s3)c(O)c2)C(C)=C(C)S1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4n3-c3ccccc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4o3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3nc4ccccc4s3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Sc5ccccc54)ccc3-c3nc4ccccc4o3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(O[Al]Oc3cc(N4c5ccccc5Sc5ccccc54)ccc3-c3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of CID 158641469?
The InChIKey is IALAKNBCKRILQE-UHFFFAOYSA-D. The full InChI is InChI=1S/C31H21N3O2.C25H16N2O3.2C25H16N2O2S.C25H16N2OS2.C23H23N3O2.C21H20N2O3.2C21H20N2O2S.C21H20N2OS2.5C18H15NO.5Al/c35-28-20-22(33-26-14-6-8-16-29(26)36-30-17-9-7-15-27(30)33)18-19-23(28)31-32-24-12-4-5-13-25(24)34(31)21-10-2-1-3-11-21;28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)30-25)27-19-8-2-5-11-23(19)29-24-12-6-3-9-20(24)27;28-21-15-16(13-14-17(21)25-26-18-7-1-6-12-24(18)30-25)27-19-8-2-4-10-22(19)29-23-11-5-3-9-20(23)27;28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)29-25)27-19-8-2-5-11-23(19)30-24-12-6-3-9-20(24)27;28-21-15-16(13-14-17(21)25-26-18-7-1-4-10-22(18)30-25)27-19-8-2-5-11-23(19)29-24-12-6-3-9-20(24)27;1-6-25-21-10-8-7-9-20(21)24-23(25)19-12-11-18(13-22(19)27)26-14(2)16(4)28-17(5)15(26)3;1-12-14(3)25-15(4)13(2)23(12)16-9-10-17(19(24)11-16)21-22-18-7-5-6-8-20(18)26-21;1-12-14(3)26-15(4)13(2)23(12)16-9-10-17(19(24)11-16)21-22-18-7-5-6-8-20(18)25-21;2*1-12-14(3)25-15(4)13(2)23(12)16-9-10-17(19(24)11-16)21-22-18-7-5-6-8-20(18)26-21;5*20-18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;;;;/h1-20,35H;4*1-15,28H;6-13,27H,1H2,2-5H3;4*5-11,24H,1-4H3;5*1-14,20H;;;;;/q;;;;;;;;;;;;;;;5*+2/p-10.
What are the key properties of CID 158641469?
CID 158641469 has a molecular weight of 5364.24 g/mol, XLogP of 90.89, 57 rotatable bonds, 5 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158641469 is sourced from PubChem (CID 158641469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).