2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene

C54H36 — CID 140717795

IUPAC2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene
SMILESC1=CC2C=CC=C(c3ccc(-c4c5ccccc5c(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c5ccccc45)cc3)C2C=C1
InChIInChI=1S/C54H36/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/h1-35,41H
InChIKeyYYBRJVIJZJYEMF-UHFFFAOYSA-N
MW684.88 g/mol
LogP14.77
Rot. Bonds4

About 2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene

2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene (PubChem CID 140717795) has the molecular formula C54H36 and a molecular weight of 684.88 g/mol. Its IUPAC name is 2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene.

Molecular Properties

Compound Name2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene
PubChem CID140717795
Molecular FormulaC54H36
Molecular Weight684.88 g/mol
Exact Mass684.28
IUPAC Name2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene
SMILESC1=CC2C=CC=C(c3ccc(-c4c5ccccc5c(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c5ccccc45)cc3)C2C=C1
InChIInChI=1S/C54H36/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/h1-35,41H
InChIKeyYYBRJVIJZJYEMF-UHFFFAOYSA-N
XLogP14.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 514.77
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

6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
CID 163560899
19-[3-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 163679675
2-[10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 59583037
9-phenyl-10-[4-(6-phenylcyclohexa-2,4-dien-1-yl)phenyl]anthracene
CID 141282251
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
2-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 59583027
9-(3-phenylphenyl)-10-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]anthracene
CID 59557543
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]triphenylene
CID 59583018
9-(9,10-diphenylanthracen-2-yl)-4a,11c-dihydronaphtho[2,1-b][1]benzofuran
CID 88995155
2-[10-[7-(3-phenylphenyl)naphthalen-2-yl]anthracen-9-yl]triphenylene
CID 123307782
9-(4-phenylphenyl)-10-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]anthracene
CID 155648463
7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130212778

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene?
The IUPAC name of 2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene (CID 140717795) is 2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene.
What is the SMILES notation for 2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene?
The canonical SMILES for 2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene is C1=CC2C=CC=C(c3ccc(-c4c5ccccc5c(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c5ccccc45)cc3)C2C=C1.
What is the InChIKey of 2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene?
The InChIKey is YYBRJVIJZJYEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36/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/h1-35,41H.
What are the key properties of 2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene?
2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene has a molecular weight of 684.88 g/mol, XLogP of 14.77, 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-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene is sourced from PubChem (CID 140717795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).