2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine

C72H65Br2N3 — CID 58412102

IUPAC2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine
SMILESCCCCCCc1ccc(C2(c3ccc(-c4ccc(-c5nc(-c6ccc(-c7ccc(C(C)(C)C)cc7)cc6)nc(-c6ccc(-c7ccc(C(C)(C)C)cc7)cc6)n5)cc4)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C72H65Br2N3/c1-8-9-10-11-12-47-13-33-59(34-14-47)72(65-45-61(73)41-43-63(65)64-44-42-62(74)46-66(64)72)60-39-31-53(32-40-60)50-19-25-56(26-20-50)69-76-67(54-21-15-48(16-22-54)51-27-35-57(36-28-51)70(2,3)4)75-68(77-69)55-23-17-49(18-24-55)52-29-37-58(38-30-52)71(5,6)7/h13-46H,8-12H2,1-7H3
InChIKeyZPBUCTQDLAHJGY-UHFFFAOYSA-N
MW1132.14 g/mol
LogP20.48
Rot. Bonds13

About 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine

2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine (PubChem CID 58412102) has the molecular formula C72H65Br2N3 and a molecular weight of 1132.14 g/mol. Its IUPAC name is 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine
PubChem CID58412102
Molecular FormulaC72H65Br2N3
Molecular Weight1132.14 g/mol
Exact Mass1129.35
IUPAC Name2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine
SMILESCCCCCCc1ccc(C2(c3ccc(-c4ccc(-c5nc(-c6ccc(-c7ccc(C(C)(C)C)cc7)cc6)nc(-c6ccc(-c7ccc(C(C)(C)C)cc7)cc6)n5)cc4)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C72H65Br2N3/c1-8-9-10-11-12-47-13-33-59(34-14-47)72(65-45-61(73)41-43-63(65)64-44-42-62(74)46-66(64)72)60-39-31-53(32-40-60)50-19-25-56(26-20-50)69-76-67(54-21-15-48(16-22-54)51-27-35-57(36-28-51)70(2,3)4)75-68(77-69)55-23-17-49(18-24-55)52-29-37-58(38-30-52)71(5,6)7/h13-46H,8-12H2,1-7H3
InChIKeyZPBUCTQDLAHJGY-UHFFFAOYSA-N
XLogP20.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.14
LogP ≤ 520.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine (CID 58412102) is 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine is CCCCCCc1ccc(C2(c3ccc(-c4ccc(-c5nc(-c6ccc(-c7ccc(C(C)(C)C)cc7)cc6)nc(-c6ccc(-c7ccc(C(C)(C)C)cc7)cc6)n5)cc4)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine?
The InChIKey is ZPBUCTQDLAHJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H65Br2N3/c1-8-9-10-11-12-47-13-33-59(34-14-47)72(65-45-61(73)41-43-63(65)64-44-42-62(74)46-66(64)72)60-39-31-53(32-40-60)50-19-25-56(26-20-50)69-76-67(54-21-15-48(16-22-54)51-27-35-57(36-28-51)70(2,3)4)75-68(77-69)55-23-17-49(18-24-55)52-29-37-58(38-30-52)71(5,6)7/h13-46H,8-12H2,1-7H3.
What are the key properties of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine?
2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine has a molecular weight of 1132.14 g/mol, XLogP of 20.48, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 58412102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).