4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine

C48H41N5 — CID 137287542

IUPAC4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine
SMILESCc1cc(/N=C2\N/C(=N\c3cc(C)c(C)c(C)n3)c3c2c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c3-c2ccccc2)nc(C)c1C
InChIInChI=1S/C48H41N5/c1-29-27-39(49-33(5)31(29)3)51-47-45-43(37-23-15-9-16-24-37)41(35-19-11-7-12-20-35)42(36-21-13-8-14-22-36)44(38-25-17-10-18-26-38)46(45)48(53-47)52-40-28-30(2)32(4)34(6)50-40/h7-28H,1-6H3,(H,49,50,51,52,53)
InChIKeyWWYKATJWIJYHHA-UHFFFAOYSA-N
MW687.89 g/mol
LogP11.75
Rot. Bonds6

About 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine

4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine (PubChem CID 137287542) has the molecular formula C48H41N5 and a molecular weight of 687.89 g/mol. Its IUPAC name is 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine.

Molecular Properties

Compound Name4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine
PubChem CID137287542
Molecular FormulaC48H41N5
Molecular Weight687.89 g/mol
Exact Mass687.34
IUPAC Name4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine
SMILESCc1cc(/N=C2\N/C(=N\c3cc(C)c(C)c(C)n3)c3c2c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c3-c2ccccc2)nc(C)c1C
InChIInChI=1S/C48H41N5/c1-29-27-39(49-33(5)31(29)3)51-47-45-43(37-23-15-9-16-24-37)41(35-19-11-7-12-20-35)42(36-21-13-8-14-22-36)44(38-25-17-10-18-26-38)46(45)48(53-47)52-40-28-30(2)32(4)34(6)50-40/h7-28H,1-6H3,(H,49,50,51,52,53)
InChIKeyWWYKATJWIJYHHA-UHFFFAOYSA-N
XLogP11.75
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,2,3,5-tetramethyl-4-phenylbenzene
CID 14973977
1,2,5-trimethyl-3,4-diphenylbenzene
CID 19420158
4,5,6-trimethyl-2-phenylpyrimidine
CID 21336303
2-ethyl-6-methyl-3,4,5-triphenylpyridine
CID 67766803
1,4-diphenyl-2,3,5,6-tetrakis[4-(2,4,6-trimethylphenyl)phenyl]benzene
CID 135033708
2,3-dimethyl-6-phenyl-5-sulfanylphenol
CID 87447580
chloro-tris(4,5-dimethyl-2,3-diphenylphenyl)silane
CID 88962669
5-[3-[3,5-dimethyl-4-(3,4,5-trimethylphenyl)phenyl]-5-phenylphenyl]-1,3-dimethyl-2-(3,4,5-trimethylphenyl)benzene;ethane
CID 123394751
1,4-dimethyl-2,3-diphenylanthracene
CID 44632824
2,3-dimethyl-6,7-diphenylquinoxaline
CID 163197223
4-bromo-2,6-dimethyl-3,5-diphenylpyridine
CID 134973959
2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin
CID 12074461

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine?
The IUPAC name of 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine (CID 137287542) is 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine.
What is the SMILES notation for 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine?
The canonical SMILES for 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine is Cc1cc(/N=C2\N/C(=N\c3cc(C)c(C)c(C)n3)c3c2c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c3-c2ccccc2)nc(C)c1C.
What is the InChIKey of 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine?
The InChIKey is WWYKATJWIJYHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41N5/c1-29-27-39(49-33(5)31(29)3)51-47-45-43(37-23-15-9-16-24-37)41(35-19-11-7-12-20-35)42(36-21-13-8-14-22-36)44(38-25-17-10-18-26-38)46(45)48(53-47)52-40-28-30(2)32(4)34(6)50-40/h7-28H,1-6H3,(H,49,50,51,52,53).
What are the key properties of 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine?
4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine has a molecular weight of 687.89 g/mol, XLogP of 11.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetraphenyl-1-N,3-N-bis(4,5,6-trimethyl-2-pyridinyl)isoindole-1,3-diimine is sourced from PubChem (CID 137287542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).