2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine

C44H44N2 — CID 67965995

IUPAC2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine
SMILES[H]/N=C1C(=N\[H])\c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)-c3cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc3C4(C)C)cc2\1
InChIInChI=1S/C44H44N2/c1-25-10-14-32-33-15-11-26(23-37(33)41(46)40(45)36(32)18-25)27-12-16-38-34(21-27)35-22-28(13-17-39(35)44(38,8)9)29-19-30(42(2,3)4)24-31(20-29)43(5,6)7/h10-24,45-46H,1-9H3/b45-40+,46-41-
InChIKeyASSTZAAJRSJIDO-XNASOXDDSA-N
MW600.85 g/mol
LogP11.65
Rot. Bonds2

About 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine

2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine (PubChem CID 67965995) has the molecular formula C44H44N2 and a molecular weight of 600.85 g/mol. Its IUPAC name is 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine.

Molecular Properties

Compound Name2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine
PubChem CID67965995
Molecular FormulaC44H44N2
Molecular Weight600.85 g/mol
Exact Mass600.35
IUPAC Name2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine
SMILES[H]/N=C1C(=N\[H])\c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)-c3cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc3C4(C)C)cc2\1
InChIInChI=1S/C44H44N2/c1-25-10-14-32-33-15-11-26(23-37(33)41(46)40(45)36(32)18-25)27-12-16-38-34(21-27)35-22-28(13-17-39(35)44(38,8)9)29-19-30(42(2,3)4)24-31(20-29)43(5,6)7/h10-24,45-46H,1-9H3/b45-40+,46-41-
InChIKeyASSTZAAJRSJIDO-XNASOXDDSA-N
XLogP11.65
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,6-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene
CID 171740128
2,6,9,9-tetramethylfluorene
CID 23527438
3-(3-tert-butyl-5-fluorophenyl)-9,9-dimethylfluorene
CID 90264105
3-(3-tert-butylphenyl)-9,9-dimethylfluorene
CID 167353665
N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(3-methylphenyl)phenyl]fluoren-2-amine
CID 155760461
2-(6,9,9-trimethylfluoren-3-yl)phenol
CID 59317538
3'-(3,5-ditert-butylphenyl)-N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)-9,9'-spirobi[fluorene]-4-amine
CID 176871110
9,9-dimethyl-3-[3-[4-(4-methylphenyl)phenyl]phenyl]fluorene
CID 156827523
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-methylphenyl)phenyl]fluorene
CID 58986962
2,7-bis(3,5-dimethylphenyl)-9,9-dimethylfluorene;1,3,6,8-tetrakis(4-tert-butylphenyl)pyrene
CID 160842443
3-(4-tert-butyl-3-fluorophenyl)-9,9-dimethylfluorene
CID 90264154
N,6,9,9-tetramethyl-N-(4-methylphenyl)fluoren-3-amine
CID 23593227

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine?
The IUPAC name of 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine (CID 67965995) is 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine.
What is the SMILES notation for 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine?
The canonical SMILES for 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine is [H]/N=C1C(=N\[H])\c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)-c3cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc3C4(C)C)cc2\1.
What is the InChIKey of 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine?
The InChIKey is ASSTZAAJRSJIDO-XNASOXDDSA-N. The full InChI is InChI=1S/C44H44N2/c1-25-10-14-32-33-15-11-26(23-37(33)41(46)40(45)36(32)18-25)27-12-16-38-34(21-27)35-22-28(13-17-39(35)44(38,8)9)29-19-30(42(2,3)4)24-31(20-29)43(5,6)7/h10-24,45-46H,1-9H3/b45-40+,46-41-.
What are the key properties of 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine?
2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine has a molecular weight of 600.85 g/mol, XLogP of 11.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-ditert-butylphenyl)-9,9-dimethylfluoren-3-yl]-7-methylphenanthrene-9,10-diimine is sourced from PubChem (CID 67965995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).