CID 157386423

C253H189Al2N21O12SZn — CID 157386423

IUPAC—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C=Cc2ccc(N(C)C)cc2)O1.CN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cn1c(-c2ccccc2O)nc2ccccc21.Cn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C.[AlH]Oc1cccc2cccnc12.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(C=Cc2ccc(N(C)C)cc2)=C1.[Zn].c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)cc1
InChIInChI=1S/C42H27N9.C42H28.C40H30.C25H21NO3.C22H16N2O2.C19H17N3O.C18H14N2O2S.C14H12N2O.C12H10O.C10H9NO.C9H7NO.2Al.Zn.H/c1-4-13-31(14-5-1)49-37(46-34-19-10-22-43-40(34)49)28-25-29(38-47-35-20-11-23-44-41(35)50(38)32-15-6-2-7-16-32)27-30(26-28)39-48-36-21-12-24-45-42(36)51(39)33-17-8-3-9-18-33;1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-16-14-18(23-24(27)21-6-4-5-7-22(21)25(23)28)15-20(29-16)13-10-17-8-11-19(12-9-17)26(2)3;1-23-17-9-5-3-7-13(17)21(25)15-12-20-16(11-19(15)23)22(26)14-8-4-6-10-18(14)24(20)2;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h1-27H;1-28H;1-30H;4-15H,1-3H3;3-12H,1-2H3;5-12H,1,3-4H3;3-10H,1-2H3;2-9,17H,1H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;;/q;;;;;;;;;;;+1;+2;;/p-3/b;;;;;10-7?,19-16+;;;;;;;;;
InChIKeySNQBCXAWTMZPDW-BNVVPYFESA-K
MW3866.85 g/mol
LogP57.88
Rot. Bonds32

About CID 157386423

CID 157386423 (PubChem CID 157386423) has the molecular formula C253H189Al2N21O12SZn and a molecular weight of 3866.85 g/mol.

Molecular Properties

Compound NameCID 157386423
PubChem CID157386423
Molecular FormulaC253H189Al2N21O12SZn
Molecular Weight3866.85 g/mol
Exact Mass3862.35
IUPAC Name—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C=Cc2ccc(N(C)C)cc2)O1.CN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cn1c(-c2ccccc2O)nc2ccccc21.Cn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C.[AlH]Oc1cccc2cccnc12.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(C=Cc2ccc(N(C)C)cc2)=C1.[Zn].c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)cc1
InChIInChI=1S/C42H27N9.C42H28.C40H30.C25H21NO3.C22H16N2O2.C19H17N3O.C18H14N2O2S.C14H12N2O.C12H10O.C10H9NO.C9H7NO.2Al.Zn.H/c1-4-13-31(14-5-1)49-37(46-34-19-10-22-43-40(34)49)28-25-29(38-47-35-20-11-23-44-41(35)50(38)32-15-6-2-7-16-32)27-30(26-28)39-48-36-21-12-24-45-42(36)51(39)33-17-8-3-9-18-33;1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-16-14-18(23-24(27)21-6-4-5-7-22(21)25(23)28)15-20(29-16)13-10-17-8-11-19(12-9-17)26(2)3;1-23-17-9-5-3-7-13(17)21(25)15-12-20-16(11-19(15)23)22(26)14-8-4-6-10-18(14)24(20)2;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h1-27H;1-28H;1-30H;4-15H,1-3H3;3-12H,1-2H3;5-12H,1,3-4H3;3-10H,1-2H3;2-9,17H,1H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;;/q;;;;;;;;;;;+1;+2;;/p-3/b;;;;;10-7?,19-16+;;;;;;;;;
InChIKeySNQBCXAWTMZPDW-BNVVPYFESA-K
XLogP57.88
TPSA361.22 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds32
Heavy Atoms290
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003866.85
LogP ≤ 557.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

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Frequently Asked Questions

What is the IUPAC name of CID 157386423?
The IUPAC name of CID 157386423 (CID 157386423) is not available.
What is the SMILES notation for CID 157386423?
The canonical SMILES for CID 157386423 is C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C=Cc2ccc(N(C)C)cc2)O1.CN(C)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cn1c(-c2ccccc2O)nc2ccccc21.Cn1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C.[AlH]Oc1cccc2cccnc12.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(C=Cc2ccc(N(C)C)cc2)=C1.[Zn].c1ccc(-c2c3ccccc3c(-c3ccccc3)c3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc1.c1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)cc1.
What is the InChIKey of CID 157386423?
The InChIKey is SNQBCXAWTMZPDW-BNVVPYFESA-K. The full InChI is InChI=1S/C42H27N9.C42H28.C40H30.C25H21NO3.C22H16N2O2.C19H17N3O.C18H14N2O2S.C14H12N2O.C12H10O.C10H9NO.C9H7NO.2Al.Zn.H/c1-4-13-31(14-5-1)49-37(46-34-19-10-22-43-40(34)49)28-25-29(38-47-35-20-11-23-44-41(35)50(38)32-15-6-2-7-16-32)27-30(26-28)39-48-36-21-12-24-45-42(36)51(39)33-17-8-3-9-18-33;1-5-17-29(18-6-1)37-33-25-13-14-26-34(33)39(31-21-9-3-10-22-31)42-40(32-23-11-4-12-24-32)36-28-16-15-27-35(36)38(41(37)42)30-19-7-2-8-20-30;1-5-13-35(14-6-1)39(36-15-7-2-8-16-36)29-31-21-25-33(26-22-31)34-27-23-32(24-28-34)30-40(37-17-9-3-10-18-37)38-19-11-4-12-20-38;1-16-14-18(23-24(27)21-6-4-5-7-22(21)25(23)28)15-20(29-16)13-10-17-8-11-19(12-9-17)26(2)3;1-23-17-9-5-3-7-13(17)21(25)15-12-20-16(11-19(15)23)22(26)14-8-4-6-10-18(14)24(20)2;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4;1-20(2)12-8-7-11-9-13(18(21)22-15(11)10-12)17-19-14-5-3-4-6-16(14)23-17;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;;/h1-27H;1-28H;1-30H;4-15H,1-3H3;3-12H,1-2H3;5-12H,1,3-4H3;3-10H,1-2H3;2-9,17H,1H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;;/q;;;;;;;;;;;+1;+2;;/p-3/b;;;;;10-7?,19-16+;;;;;;;;;.
What are the key properties of CID 157386423?
CID 157386423 has a molecular weight of 3866.85 g/mol, XLogP of 57.88, 32 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157386423 is sourced from PubChem (CID 157386423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).