5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene

C64H40 — CID 58535151

IUPAC5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cc(-c4ccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)cc4)cc4cccc-3c24)cc1
InChIInChI=1S/C64H40/c1-5-18-43(19-6-1)58-50-27-13-14-28-51(50)59(44-20-7-2-8-21-44)56-39-47(36-37-54(56)58)41-32-34-42(35-33-41)49-38-48-26-17-31-55-60(48)57(40-49)64-62(46-24-11-4-12-25-46)53-30-16-15-29-52(53)61(63(55)64)45-22-9-3-10-23-45/h1-40H
InChIKeyMOWBRLKCYCSQHT-UHFFFAOYSA-N
MW809.02 g/mol
LogP17.95
Rot. Bonds6

About 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene

5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 58535151) has the molecular formula C64H40 and a molecular weight of 809.02 g/mol. Its IUPAC name is 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
PubChem CID58535151
Molecular FormulaC64H40
Molecular Weight809.02 g/mol
Exact Mass808.31
IUPAC Name5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cc(-c4ccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)cc4)cc4cccc-3c24)cc1
InChIInChI=1S/C64H40/c1-5-18-43(19-6-1)58-50-27-13-14-28-51(50)59(44-20-7-2-8-21-44)56-39-47(36-37-54(56)58)41-32-34-42(35-33-41)49-38-48-26-17-31-55-60(48)57(40-49)64-62(46-24-11-4-12-25-46)53-30-16-15-29-52(53)61(63(55)64)45-22-9-3-10-23-45/h1-40H
InChIKeyMOWBRLKCYCSQHT-UHFFFAOYSA-N
XLogP17.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 517.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(9,10-diphenylanthracen-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58535149
5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58435252
9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
9-fluoranthen-2-yl-3,7,12-triphenylbenzo[k]fluoranthene
CID 59326181
7,12-diphenyl-9-(8-phenylfluoranthen-3-yl)benzo[k]fluoranthene
CID 59326163
4-fluoranthen-8-yl-7,9,12-triphenylbenzo[k]fluoranthene
CID 58390175
2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole
CID 58535110
3,6,10,17,20,24-hexakis-phenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,10,12,14,16,18(23),19,21,24,26(30),27-pentadecaene
CID 140722752
19-phenanthren-9-yl-15,22-bis(3-phenylphenyl)hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309751
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553
10-naphthalen-1-yl-9-(4-naphthalen-2-ylphenyl)-2-phenylanthracene
CID 58322799
19-naphthalen-1-yl-15,22-diphenylhexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaene
CID 58309805

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene (CID 58535151) is 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene is c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cc(-c4ccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)cc4)cc4cccc-3c24)cc1.
What is the InChIKey of 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is MOWBRLKCYCSQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40/c1-5-18-43(19-6-1)58-50-27-13-14-28-51(50)59(44-20-7-2-8-21-44)56-39-47(36-37-54(56)58)41-32-34-42(35-33-41)49-38-48-26-17-31-55-60(48)57(40-49)64-62(46-24-11-4-12-25-46)53-30-16-15-29-52(53)61(63(55)64)45-22-9-3-10-23-45/h1-40H.
What are the key properties of 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 809.02 g/mol, XLogP of 17.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 58535151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).