CID 157264658

C206H154Al3GaN14O14-2 — CID 157264658

IUPAC—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.Cc1ccc2cccc(O[AlH-]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[AlH-]Oc3ccccc3)c2n1.c1ccc(-c2ccc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)cc2)cc1.c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.c1cnc2c(O[Ga](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C40H30.C26H18N2O.C24H16N2O2.C24H22N2O.C12H10O.2C10H9NO.6C9H7NO.C6H6O.3Al.Ga.2H/c1-5-13-35(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;1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-27-28-26(29-25)24-17-13-22(14-18-24)20-9-5-2-6-10-20;1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;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;6*11-8-5-1-3-7-4-2-6-10-9(7)8;7-6-4-2-1-3-5-6;;;;;;/h1-30H;1-18H;1-16H;4-16H,1-3H3;1-9,13H;2*2-6,12H,1H3;6*1-6,11H;1-5,7H;;;;;;/q;;;;;;;;;;;;;;2*+1;2*+3;;/p-10
InChIKeyKNOCBLNOOHOPOJ-UHFFFAOYSA-D
MW3200.25 g/mol
LogP49.88
Rot. Bonds39

About CID 157264658

CID 157264658 (PubChem CID 157264658) has the molecular formula C206H154Al3GaN14O14-2 and a molecular weight of 3200.25 g/mol.

Molecular Properties

Compound NameCID 157264658
PubChem CID157264658
Molecular FormulaC206H154Al3GaN14O14-2
Molecular Weight3200.25 g/mol
Exact Mass3197.05
IUPAC Name—
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.Cc1ccc2cccc(O[AlH-]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[AlH-]Oc3ccccc3)c2n1.c1ccc(-c2ccc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)cc2)cc1.c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.c1cnc2c(O[Ga](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C40H30.C26H18N2O.C24H16N2O2.C24H22N2O.C12H10O.2C10H9NO.6C9H7NO.C6H6O.3Al.Ga.2H/c1-5-13-35(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;1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-27-28-26(29-25)24-17-13-22(14-18-24)20-9-5-2-6-10-20;1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;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;6*11-8-5-1-3-7-4-2-6-10-9(7)8;7-6-4-2-1-3-5-6;;;;;;/h1-30H;1-18H;1-16H;4-16H,1-3H3;1-9,13H;2*2-6,12H,1H3;6*1-6,11H;1-5,7H;;;;;;/q;;;;;;;;;;;;;;2*+1;2*+3;;/p-10
InChIKeyKNOCBLNOOHOPOJ-UHFFFAOYSA-D
XLogP49.88
TPSA325.32 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003200.25
LogP ≤ 549.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157264658?
The IUPAC name of CID 157264658 (CID 157264658) is not available.
What is the SMILES notation for CID 157264658?
The canonical SMILES for CID 157264658 is C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.Cc1ccc2cccc(O[AlH-]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1ccc2cccc(O[AlH-]Oc3ccccc3)c2n1.c1ccc(-c2ccc(-c3nnc(-c4ccc(-c5ccccc5)cc4)o3)cc2)cc1.c1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.c1cnc2c(O[Ga](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 157264658?
The InChIKey is KNOCBLNOOHOPOJ-UHFFFAOYSA-D. The full InChI is InChI=1S/C40H30.C26H18N2O.C24H16N2O2.C24H22N2O.C12H10O.2C10H9NO.6C9H7NO.C6H6O.3Al.Ga.2H/c1-5-13-35(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;1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-27-28-26(29-25)24-17-13-22(14-18-24)20-9-5-2-6-10-20;1-3-7-17(8-4-1)21-15-25-23(27-21)19-11-13-20(14-12-19)24-26-16-22(28-24)18-9-5-2-6-10-18;1-24(2,3)21-15-13-20(14-16-21)23-26-25-22(27-23)19-11-9-18(10-12-19)17-7-5-4-6-8-17;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;6*11-8-5-1-3-7-4-2-6-10-9(7)8;7-6-4-2-1-3-5-6;;;;;;/h1-30H;1-18H;1-16H;4-16H,1-3H3;1-9,13H;2*2-6,12H,1H3;6*1-6,11H;1-5,7H;;;;;;/q;;;;;;;;;;;;;;2*+1;2*+3;;/p-10.
What are the key properties of CID 157264658?
CID 157264658 has a molecular weight of 3200.25 g/mol, XLogP of 49.88, 39 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157264658 is sourced from PubChem (CID 157264658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).