dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene

C80H67ILi2N4 — CID 157364106

IUPACdilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene
SMILESCc1[c-]cccc1.Cc1ccccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4C)nc3c2n1.Cc1ccccc1I.[CH2-]CCC.[Li+].[Li+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C38H28N2.C24H16N2.C7H7I.C7H7.C4H9.2Li/c1-25-13-9-11-19-29(25)35-23-33(27-15-5-3-6-16-27)31-21-22-32-34(28-17-7-4-8-18-28)24-36(40-38(32)37(31)39-35)30-20-12-10-14-26(30)2;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;1-3-4-2;;/h3-24H,1-2H3;1-16H;2-5H,1H3;2-5H,1H3;1,3-4H2,2H3;;/q;;;2*-1;2*+1
InChIKeyDHOOETXGCHZKLX-UHFFFAOYSA-N
MW1225.23 g/mol
LogP16.21
Rot. Bonds7

About dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene

dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene (PubChem CID 157364106) has the molecular formula C80H67ILi2N4 and a molecular weight of 1225.23 g/mol. Its IUPAC name is dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene.

Molecular Properties

Compound Namedilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene
PubChem CID157364106
Molecular FormulaC80H67ILi2N4
Molecular Weight1225.23 g/mol
Exact Mass1224.47
IUPAC Namedilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene
SMILESCc1[c-]cccc1.Cc1ccccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4C)nc3c2n1.Cc1ccccc1I.[CH2-]CCC.[Li+].[Li+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C38H28N2.C24H16N2.C7H7I.C7H7.C4H9.2Li/c1-25-13-9-11-19-29(25)35-23-33(27-15-5-3-6-16-27)31-21-22-32-34(28-17-7-4-8-18-28)24-36(40-38(32)37(31)39-35)30-20-12-10-14-26(30)2;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;1-3-4-2;;/h3-24H,1-2H3;1-16H;2-5H,1H3;2-5H,1H3;1,3-4H2,2H3;;/q;;;2*-1;2*+1
InChIKeyDHOOETXGCHZKLX-UHFFFAOYSA-N
XLogP16.21
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.23
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene with MolForge

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Related Compounds

2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
4,7-diphenyl-2-propyl-1,10-phenanthroline
CID 123268572
2-(6-methylnaphthalen-2-yl)-4,7-diphenyl-1,10-phenanthroline
CID 58813339
2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline
CID 87838728
dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane
CID 159924434
2,9-bis(5-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405085
4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline
CID 144839385
4,7-diphenyl-2-quinolin-2-yl-1,10-phenanthroline
CID 70909452
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,10-phenanthroline;4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-phenyl-1,10-phenanthroline
CID 160846068
4-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-2,7-diphenyl-1,10-phenanthroline
CID 155336393

Frequently Asked Questions

What is the IUPAC name of dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene?
The IUPAC name of dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene (CID 157364106) is dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene.
What is the SMILES notation for dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene?
The canonical SMILES for dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene is Cc1[c-]cccc1.Cc1ccccc1-c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(-c4ccccc4C)nc3c2n1.Cc1ccccc1I.[CH2-]CCC.[Li+].[Li+].c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene?
The InChIKey is DHOOETXGCHZKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2.C24H16N2.C7H7I.C7H7.C4H9.2Li/c1-25-13-9-11-19-29(25)35-23-33(27-15-5-3-6-16-27)31-21-22-32-34(28-17-7-4-8-18-28)24-36(40-38(32)37(31)39-35)30-20-12-10-14-26(30)2;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;1-3-4-2;;/h3-24H,1-2H3;1-16H;2-5H,1H3;2-5H,1H3;1,3-4H2,2H3;;/q;;;2*-1;2*+1.
What are the key properties of dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene?
dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene has a molecular weight of 1225.23 g/mol, XLogP of 16.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene is sourced from PubChem (CID 157364106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).