2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole

C62H39N — CID 58535110

IUPAC2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4cc(-c5ccc(-c6ccc7c(-c8ccccc8)c8ccccc8c(-c8ccccc8)c7c6)[nH]5)ccc24)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C62H39N/c1-5-17-39(18-6-1)56-46-27-13-14-28-47(46)57(40-19-7-2-8-20-40)52-37-44(31-33-48(52)56)54-35-36-55(63-54)45-32-34-49-53(38-45)60(43-23-11-4-12-24-43)62-51-30-16-26-41-25-15-29-50(58(41)51)61(62)59(49)42-21-9-3-10-22-42/h1-38,63H
InChIKeyMSLHUMGUYKIXMU-UHFFFAOYSA-N
MW798.00 g/mol
LogP17.28
Rot. Bonds6

About 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole

2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole (PubChem CID 58535110) has the molecular formula C62H39N and a molecular weight of 798.00 g/mol. Its IUPAC name is 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole.

Molecular Properties

Compound Name2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole
PubChem CID58535110
Molecular FormulaC62H39N
Molecular Weight798.00 g/mol
Exact Mass797.31
IUPAC Name2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4cc(-c5ccc(-c6ccc7c(-c8ccccc8)c8ccccc8c(-c8ccccc8)c7c6)[nH]5)ccc24)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C62H39N/c1-5-17-39(18-6-1)56-46-27-13-14-28-47(46)57(40-19-7-2-8-20-40)52-37-44(31-33-48(52)56)54-35-36-55(63-54)45-32-34-49-53(38-45)60(43-23-11-4-12-24-43)62-51-30-16-26-41-25-15-29-50(58(41)51)61(62)59(49)42-21-9-3-10-22-42/h1-38,63H
InChIKeyMSLHUMGUYKIXMU-UHFFFAOYSA-N
XLogP17.28
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.00
LogP ≤ 517.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
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
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535151
10-(4-naphthalen-1-ylphenyl)-9-phenyl-2-(8-phenylnaphthalen-1-yl)anthracene
CID 123378764
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
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
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553
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
7,12-diphenyl-6-[4-(10-phenylanthracen-9-yl)phenyl]benzo[k]fluoranthene
CID 58535128
9-(4-naphthalen-1-ylphenyl)-10-(8-phenylnaphthalen-1-yl)anthracene
CID 123676833

Frequently Asked Questions

What is the IUPAC name of 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole?
The IUPAC name of 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole (CID 58535110) is 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole.
What is the SMILES notation for 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole?
The canonical SMILES for 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole is c1ccc(-c2c3c(c(-c4ccccc4)c4cc(-c5ccc(-c6ccc7c(-c8ccccc8)c8ccccc8c(-c8ccccc8)c7c6)[nH]5)ccc24)-c2cccc4cccc-3c24)cc1.
What is the InChIKey of 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole?
The InChIKey is MSLHUMGUYKIXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N/c1-5-17-39(18-6-1)56-46-27-13-14-28-47(46)57(40-19-7-2-8-20-40)52-37-44(31-33-48(52)56)54-35-36-55(63-54)45-32-34-49-53(38-45)60(43-23-11-4-12-24-43)62-51-30-16-26-41-25-15-29-50(58(41)51)61(62)59(49)42-21-9-3-10-22-42/h1-38,63H.
What are the key properties of 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole?
2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole has a molecular weight of 798.00 g/mol, XLogP of 17.28, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole is sourced from PubChem (CID 58535110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).