2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene

C95H79BO2 — CID 123700713

IUPAC2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1.Cc1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc(C)cc3)c2)cc1.Cc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C44H32.C26H29BO2.C25H18/c1-29-14-18-31(19-15-29)36-25-37(32-20-16-30(2)17-21-32)27-38(26-36)34-9-7-8-33(24-34)35-22-23-43-41-12-4-3-10-39(41)40-11-5-6-13-42(40)44(43)28-35;1-18-7-11-20(12-8-18)22-15-23(21-13-9-19(2)10-14-21)17-24(16-22)27-28-25(3,4)26(5,6)29-27;1-17-7-6-8-18(15-17)19-13-14-24-22-11-3-2-9-20(22)21-10-4-5-12-23(21)25(24)16-19/h3-28H,1-2H3;7-17H,1-6H3;2-16H,1H3
InChIKeyHTAVEHHAOPPQHO-UHFFFAOYSA-N
MW1263.49 g/mol
LogP25.49
Rot. Bonds8

About 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene

2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene (PubChem CID 123700713) has the molecular formula C95H79BO2 and a molecular weight of 1263.49 g/mol. Its IUPAC name is 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene.

Molecular Properties

Compound Name2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene
PubChem CID123700713
Molecular FormulaC95H79BO2
Molecular Weight1263.49 g/mol
Exact Mass1262.62
IUPAC Name2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1.Cc1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc(C)cc3)c2)cc1.Cc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C44H32.C26H29BO2.C25H18/c1-29-14-18-31(19-15-29)36-25-37(32-20-16-30(2)17-21-32)27-38(26-36)34-9-7-8-33(24-34)35-22-23-43-41-12-4-3-10-39(41)40-11-5-6-13-42(40)44(43)28-35;1-18-7-11-20(12-8-18)22-15-23(21-13-9-19(2)10-14-21)17-24(16-22)27-28-25(3,4)26(5,6)29-27;1-17-7-6-8-18(15-17)19-13-14-24-22-11-3-2-9-20(22)21-10-4-5-12-23(21)25(24)16-19/h3-28H,1-2H3;7-17H,1-6H3;2-16H,1H3
InChIKeyHTAVEHHAOPPQHO-UHFFFAOYSA-N
XLogP25.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.49
LogP ≤ 525.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,11-bis(3,5-diphenylphenyl)triphenylene;2,11-dimethyltriphenylene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157219172
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
ethane;9-(3-methyl-5-triphenylen-2-ylphenyl)-2-phenylcarbazole;2-phenyl-9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-triphenylen-2-ylphenyl]carbazole
CID 157136442
2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 160536482
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
ethane;2-(3-methylphenyl)triphenylene
CID 90881937
4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene?
The IUPAC name of 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene (CID 123700713) is 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene.
What is the SMILES notation for 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene?
The canonical SMILES for 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene is Cc1ccc(-c2cc(-c3ccc(C)cc3)cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1.Cc1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc(C)cc3)c2)cc1.Cc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene?
The InChIKey is HTAVEHHAOPPQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32.C26H29BO2.C25H18/c1-29-14-18-31(19-15-29)36-25-37(32-20-16-30(2)17-21-32)27-38(26-36)34-9-7-8-33(24-34)35-22-23-43-41-12-4-3-10-39(41)40-11-5-6-13-42(40)44(43)28-35;1-18-7-11-20(12-8-18)22-15-23(21-13-9-19(2)10-14-21)17-24(16-22)27-28-25(3,4)26(5,6)29-27;1-17-7-6-8-18(15-17)19-13-14-24-22-11-3-2-9-20(22)21-10-4-5-12-23(21)25(24)16-19/h3-28H,1-2H3;7-17H,1-6H3;2-16H,1H3.
What are the key properties of 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene?
2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene has a molecular weight of 1263.49 g/mol, XLogP of 25.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(4-methylphenyl)phenyl]phenyl]triphenylene;2-[3,5-bis(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-methylphenyl)triphenylene is sourced from PubChem (CID 123700713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).