2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene

C96H60 — CID 123450993

IUPAC2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)c5c6ccccc6c6ccccc6c5c4-c4ccccc4)cc(-c4cc(-c5ccccc5)c5c6ccccc6c6ccccc6c5c4-c4ccccc4)c3)c(-c3ccccc3)c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C96H60/c1-7-31-61(32-8-1)82-58-85(88(64-37-13-4-14-38-64)94-79-52-28-22-46-73(79)70-43-19-25-49-76(70)91(82)94)67-55-68(86-59-83(62-33-9-2-10-34-62)92-77-50-26-20-44-71(77)74-47-23-29-53-80(74)95(92)89(86)65-39-15-5-16-40-65)57-69(56-67)87-60-84(63-35-11-3-12-36-63)93-78-51-27-21-45-72(78)75-48-24-30-54-81(75)96(93)90(87)66-41-17-6-18-42-66/h1-60H
InChIKeyZVZYXAGWWNAJLV-UHFFFAOYSA-N
MW1213.54 g/mol
LogP27.07
Rot. Bonds9

About 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene

2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene (PubChem CID 123450993) has the molecular formula C96H60 and a molecular weight of 1213.54 g/mol. Its IUPAC name is 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene.

Molecular Properties

Compound Name2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene
PubChem CID123450993
Molecular FormulaC96H60
Molecular Weight1213.54 g/mol
Exact Mass1212.47
IUPAC Name2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)c5c6ccccc6c6ccccc6c5c4-c4ccccc4)cc(-c4cc(-c5ccccc5)c5c6ccccc6c6ccccc6c5c4-c4ccccc4)c3)c(-c3ccccc3)c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C96H60/c1-7-31-61(32-8-1)82-58-85(88(64-37-13-4-14-38-64)94-79-52-28-22-46-73(79)70-43-19-25-49-76(70)91(82)94)67-55-68(86-59-83(62-33-9-2-10-34-62)92-77-50-26-20-44-71(77)74-47-23-29-53-80(74)95(92)89(86)65-39-15-5-16-40-65)57-69(56-67)87-60-84(63-35-11-3-12-36-63)93-78-51-27-21-45-72(78)75-48-24-30-54-81(75)96(93)90(87)66-41-17-6-18-42-66/h1-60H
InChIKeyZVZYXAGWWNAJLV-UHFFFAOYSA-N
XLogP27.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.54
LogP ≤ 527.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-triphenyltriphenylene
CID 58820754
15-(3,5-diphenylphenyl)-14,17-bis[4-(3,5-diphenylphenyl)phenyl]-3,4,5,6-tetraphenylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13(18),14,16,19(23),20-dodecaene
CID 123758696
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
CID 59308653
N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59307963
N-[4-(3,4-diphenyltriphenylen-1-yl)phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59308764
4-[8-(4-methylphenyl)-5,7-diphenyltriphenylen-2-yl]-N,N-diphenylaniline
CID 59308621
N-naphthalen-2-yl-N,5,7,8-tetraphenyltriphenylen-2-amine
CID 59308327
N-pyrazin-2-yl-N-(5,6,8-triphenyltriphenylen-2-yl)pyrazin-2-amine
CID 59308886
N-(4-phenylphenyl)-N-(5,6,8-triphenyltriphenylen-2-yl)pyridin-2-amine
CID 59308877
4-[7-naphthalen-2-yl-3-phenyl-4-[4-(N-phenylanilino)phenyl]triphenylen-1-yl]-N,N-diphenylaniline
CID 59307953
N-phenyl-N-(5,6,8-triphenyltriphenylen-2-yl)pyridin-3-amine
CID 59308571
4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 59308354

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene?
The IUPAC name of 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene (CID 123450993) is 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene.
What is the SMILES notation for 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene?
The canonical SMILES for 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene is c1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)c5c6ccccc6c6ccccc6c5c4-c4ccccc4)cc(-c4cc(-c5ccccc5)c5c6ccccc6c6ccccc6c5c4-c4ccccc4)c3)c(-c3ccccc3)c3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene?
The InChIKey is ZVZYXAGWWNAJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H60/c1-7-31-61(32-8-1)82-58-85(88(64-37-13-4-14-38-64)94-79-52-28-22-46-73(79)70-43-19-25-49-76(70)91(82)94)67-55-68(86-59-83(62-33-9-2-10-34-62)92-77-50-26-20-44-71(77)74-47-23-29-53-80(74)95(92)89(86)65-39-15-5-16-40-65)57-69(56-67)87-60-84(63-35-11-3-12-36-63)93-78-51-27-21-45-72(78)75-48-24-30-54-81(75)96(93)90(87)66-41-17-6-18-42-66/h1-60H.
What are the key properties of 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene?
2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene has a molecular weight of 1213.54 g/mol, XLogP of 27.07, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene is sourced from PubChem (CID 123450993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).