2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine

C60H68N4 — CID 140808907

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine
SMILESCCCCCCc1cc(CCCCCC)cc(C2Cc3cc(-c4ccc(-c5nc(-c6ccc(C(C)(C)C)cc6)nc(-c6ccc(C(C)(C)C)cc6)n5)cn4)ccc3-c3ccccc32)c1
InChIInChI=1S/C60H68N4/c1-9-11-13-15-19-41-35-42(20-16-14-12-10-2)37-47(36-41)54-39-48-38-45(27-33-51(48)52-21-17-18-22-53(52)54)55-34-28-46(40-61-55)58-63-56(43-23-29-49(30-24-43)59(3,4)5)62-57(64-58)44-25-31-50(32-26-44)60(6,7)8/h17-18,21-38,40,54H,9-16,19-20,39H2,1-8H3
InChIKeyHMTNHUKMCKMTOQ-UHFFFAOYSA-N
MW845.23 g/mol
LogP16.13
Rot. Bonds15

About 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine

2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine (PubChem CID 140808907) has the molecular formula C60H68N4 and a molecular weight of 845.23 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine
PubChem CID140808907
Molecular FormulaC60H68N4
Molecular Weight845.23 g/mol
Exact Mass844.54
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine
SMILESCCCCCCc1cc(CCCCCC)cc(C2Cc3cc(-c4ccc(-c5nc(-c6ccc(C(C)(C)C)cc6)nc(-c6ccc(C(C)(C)C)cc6)n5)cn4)ccc3-c3ccccc32)c1
InChIInChI=1S/C60H68N4/c1-9-11-13-15-19-41-35-42(20-16-14-12-10-2)37-47(36-41)54-39-48-38-45(27-33-51(48)52-21-17-18-22-53(52)54)55-34-28-46(40-61-55)58-63-56(43-23-29-49(30-24-43)59(3,4)5)62-57(64-58)44-25-31-50(32-26-44)60(6,7)8/h17-18,21-38,40,54H,9-16,19-20,39H2,1-8H3
InChIKeyHMTNHUKMCKMTOQ-UHFFFAOYSA-N
XLogP16.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.23
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(4-tert-butylphenyl)-6-[6-(7-butylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
CID 166502162
2,4-bis(4-tert-butylphenyl)-6-[6-[3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838472
2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine
CID 140941428
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424
2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 67334150
2-tert-butyl-4-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-3-pyridinyl]-6-[3-[3-(6-phenylhexyl)phenyl]phenyl]-1,3,5-triazine
CID 166571189
2-tert-butyl-4-cyclohexyl-6-[6-(9,9-dioctylfluoren-2-yl)-3-pyridinyl]-1,3,5-triazine
CID 166571253
2,4-ditert-butyl-6-[6-(2'-heptylspiro[3H-fluoren-3-ide-9,9'-fluorene]-2-yl)-3-pyridinyl]-1,3,5-triazine;iridium
CID 166571242
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
2-tert-butyl-4-[6-[9,9-dioctyl-7-[3-(2-phenylcyclohexyl)phenyl]fluoren-2-yl]-3-pyridinyl]-6-naphthalen-2-yl-1,3,5-triazine
CID 166571197
5-(3-methyl-5-octylphenyl)-2-(11-pentacyclo[12.5.0.01,18.02,7.08,13]nonadeca-2,4,6,8(13),9,11-hexaenyl)pyridine
CID 163974991

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine (CID 140808907) is 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine is CCCCCCc1cc(CCCCCC)cc(C2Cc3cc(-c4ccc(-c5nc(-c6ccc(C(C)(C)C)cc6)nc(-c6ccc(C(C)(C)C)cc6)n5)cn4)ccc3-c3ccccc32)c1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine?
The InChIKey is HMTNHUKMCKMTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N4/c1-9-11-13-15-19-41-35-42(20-16-14-12-10-2)37-47(36-41)54-39-48-38-45(27-33-51(48)52-21-17-18-22-53(52)54)55-34-28-46(40-61-55)58-63-56(43-23-29-49(30-24-43)59(3,4)5)62-57(64-58)44-25-31-50(32-26-44)60(6,7)8/h17-18,21-38,40,54H,9-16,19-20,39H2,1-8H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine?
2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine has a molecular weight of 845.23 g/mol, XLogP of 16.13, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[6-[9-(3,5-dihexylphenyl)-9,10-dihydrophenanthren-2-yl]-3-pyridinyl]-1,3,5-triazine is sourced from PubChem (CID 140808907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).