2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole

C44H33N5 — CID 118688205

IUPAC2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole
SMILESCn1c(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4-c4ccccc4C5(C)C)n3)cc2)nc2ccccc21
InChIInChI=1S/C44H33N5/c1-44(2)35-19-8-7-17-33(35)39-34(18-12-20-36(39)44)42-47-40(46-41(48-42)32-16-11-15-31(27-32)28-13-5-4-6-14-28)29-23-25-30(26-24-29)43-45-37-21-9-10-22-38(37)49(43)3/h4-27H,1-3H3
InChIKeyCILZIFPABBWSLF-UHFFFAOYSA-N
MW631.78 g/mol
LogP10.40
Rot. Bonds5

About 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole

2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole (PubChem CID 118688205) has the molecular formula C44H33N5 and a molecular weight of 631.78 g/mol. Its IUPAC name is 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole
PubChem CID118688205
Molecular FormulaC44H33N5
Molecular Weight631.78 g/mol
Exact Mass631.27
IUPAC Name2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole
SMILESCn1c(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4-c4ccccc4C5(C)C)n3)cc2)nc2ccccc21
InChIInChI=1S/C44H33N5/c1-44(2)35-19-8-7-17-33(35)39-34(18-12-20-36(39)44)42-47-40(46-41(48-42)32-16-11-15-31(27-32)28-13-5-4-6-14-28)29-23-25-30(26-24-29)43-45-37-21-9-10-22-38(37)49(43)3/h4-27H,1-3H3
InChIKeyCILZIFPABBWSLF-UHFFFAOYSA-N
XLogP10.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838
2-[3-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-3-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166565386
[4-[3-[3-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-trimethylsilane
CID 176645488
2-[3,5-bis(9,9-dimethylfluoren-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150850
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 126543666
9-[5-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]-3-phenylcarbazole
CID 177287146
2-(9,9-dimethylfluoren-4-yl)-4-(2-fluoro-4-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 174282209
2,4-bis(9,9-dimethylfluoren-4-yl)-6-(4-methylphenyl)-1,3,5-triazine
CID 126543875
4-[4-[4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 167485545
5-[3-[4-(9,9-dimethyl-5-phenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507756
2-(7,7-dimethylbenzo[c]fluoren-4-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155465836
2-(9,9-dimethylfluoren-4-yl)-4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazine
CID 165150402

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole?
The IUPAC name of 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole (CID 118688205) is 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole is Cn1c(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc5c4-c4ccccc4C5(C)C)n3)cc2)nc2ccccc21.
What is the InChIKey of 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole?
The InChIKey is CILZIFPABBWSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N5/c1-44(2)35-19-8-7-17-33(35)39-34(18-12-20-36(39)44)42-47-40(46-41(48-42)32-16-11-15-31(27-32)28-13-5-4-6-14-28)29-23-25-30(26-24-29)43-45-37-21-9-10-22-38(37)49(43)3/h4-27H,1-3H3.
What are the key properties of 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole?
2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole has a molecular weight of 631.78 g/mol, XLogP of 10.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-methylbenzimidazole is sourced from PubChem (CID 118688205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).