2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene

C54H34 — CID 59583018

IUPAC2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2c3ccccc3c(-c3ccc(-c4cccc5ccccc45)cc3)c3ccccc23)c1
InChIInChI=1S/C54H34/c1-2-17-41-35(13-1)14-12-26-42(41)36-27-29-37(30-28-36)53-48-22-7-9-24-50(48)54(51-25-10-8-23-49(51)53)40-16-11-15-38(33-40)39-31-32-47-45-20-4-3-18-43(45)44-19-5-6-21-46(44)52(47)34-39/h1-34H
InChIKeyYTAPCOGUDOLWDO-UHFFFAOYSA-N
MW682.87 g/mol
LogP15.27
Rot. Bonds4

About 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene

2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene (PubChem CID 59583018) has the molecular formula C54H34 and a molecular weight of 682.87 g/mol. Its IUPAC name is 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene.

Molecular Properties

Compound Name2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene
PubChem CID59583018
Molecular FormulaC54H34
Molecular Weight682.87 g/mol
Exact Mass682.27
IUPAC Name2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2c3ccccc3c(-c3ccc(-c4cccc5ccccc45)cc3)c3ccccc23)c1
InChIInChI=1S/C54H34/c1-2-17-41-35(13-1)14-12-26-42(41)36-27-29-37(30-28-36)53-48-22-7-9-24-50(48)54(51-25-10-8-23-49(51)53)40-16-11-15-38(33-40)39-31-32-47-45-20-4-3-18-43(45)44-19-5-6-21-46(44)52(47)34-39/h1-34H
InChIKeyYTAPCOGUDOLWDO-UHFFFAOYSA-N
XLogP15.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(4-naphthalen-1-ylphenyl)-10-[3-(4-naphthalen-1-ylphenyl)phenyl]anthracene
CID 58426694
2-(3-naphthalen-1-yl-10-phenylanthracen-9-yl)triphenylene
CID 58323119
9-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]-10-phenylanthracene
CID 123523837
9-(4-naphthalen-1-ylphenyl)-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 144568905
9-(4-naphthalen-1-ylphenyl)-10-[4-(3-phenylphenyl)phenyl]anthracene
CID 59398966
2-naphthalen-1-yl-9,10-bis(3-naphthalen-1-ylphenyl)anthracene
CID 58323021
2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]triphenylene;2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene;2-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene;2-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]triphenylene;2-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]triphenylene;2-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]triphenylene
CID 157295942
9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-(4-naphthalen-1-ylphenyl)anthracene
CID 58856463
9-(4-naphthalen-1-ylphenyl)-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58151254
2-naphthalen-1-yl-9,10-bis(3-phenylphenyl)anthracene;2-naphthalen-1-yl-10-(2-phenylphenyl)-9-(4-phenylphenyl)anthracene;2-naphthalen-1-yl-10-(3-phenylphenyl)-9-(4-phenylphenyl)anthracene;2-phenyl-10-(2-phenylphenyl)-9-(4-phenylphenyl)anthracene;2-phenyl-10-(3-phenylphenyl)-9-(4-phenylphenyl)anthracene
CID 157235562
10-(3-naphthalen-2-ylphenyl)-9-(4-naphthalen-1-ylphenyl)-2-phenylanthracene
CID 58323266
9-[8-(4-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837308

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene?
The IUPAC name of 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene (CID 59583018) is 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene.
What is the SMILES notation for 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene?
The canonical SMILES for 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2c3ccccc3c(-c3ccc(-c4cccc5ccccc45)cc3)c3ccccc23)c1.
What is the InChIKey of 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene?
The InChIKey is YTAPCOGUDOLWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34/c1-2-17-41-35(13-1)14-12-26-42(41)36-27-29-37(30-28-36)53-48-22-7-9-24-50(48)54(51-25-10-8-23-49(51)53)40-16-11-15-38(33-40)39-31-32-47-45-20-4-3-18-43(45)44-19-5-6-21-46(44)52(47)34-39/h1-34H.
What are the key properties of 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene?
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene has a molecular weight of 682.87 g/mol, XLogP of 15.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene is sourced from PubChem (CID 59583018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).