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

C64H40 — CID 58535154

IUPAC9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4cc(-c5ccc(-c6ccc7c(-c8ccccc8)c8ccccc8c(-c8ccccc8)c7c6)cc5)ccc24)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C64H40/c1-5-17-43(18-6-1)58-50-27-13-14-28-51(50)59(44-19-7-2-8-20-44)56-39-48(35-37-52(56)58)41-31-33-42(34-32-41)49-36-38-53-57(40-49)62(47-23-11-4-12-24-47)64-55-30-16-26-45-25-15-29-54(60(45)55)63(64)61(53)46-21-9-3-10-22-46/h1-40H
InChIKeyBOGJCLXOLSUYBA-UHFFFAOYSA-N
MW809.02 g/mol
LogP17.95
Rot. Bonds6

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

9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 58535154) has the molecular formula C64H40 and a molecular weight of 809.02 g/mol. Its IUPAC name is 9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
PubChem CID58535154
Molecular FormulaC64H40
Molecular Weight809.02 g/mol
Exact Mass808.31
IUPAC Name9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4cc(-c5ccc(-c6ccc7c(-c8ccccc8)c8ccccc8c(-c8ccccc8)c7c6)cc5)ccc24)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C64H40/c1-5-17-43(18-6-1)58-50-27-13-14-28-51(50)59(44-19-7-2-8-20-44)56-39-48(35-37-52(56)58)41-31-33-42(34-32-41)49-36-38-53-57(40-49)62(47-23-11-4-12-24-47)64-55-30-16-26-45-25-15-29-54(60(45)55)63(64)61(53)46-21-9-3-10-22-46/h1-40H
InChIKeyBOGJCLXOLSUYBA-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-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535151
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
2-(9,10-diphenylanthracen-2-yl)-5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-1H-pyrrole
CID 58535110
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
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
10-(4-naphthalen-1-ylphenyl)-9-phenyl-2-(8-phenylnaphthalen-1-yl)anthracene
CID 123378764
7,12-bis(4-ethoxyphenyl)-9-phenylbenzo[k]fluoranthene
CID 157244070
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
10-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-2,9-diphenylanthracene
CID 91534318

Frequently Asked Questions

What is the IUPAC name of 9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene (CID 58535154) is 9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene is c1ccc(-c2c3c(c(-c4ccccc4)c4cc(-c5ccc(-c6ccc7c(-c8ccccc8)c8ccccc8c(-c8ccccc8)c7c6)cc5)ccc24)-c2cccc4cccc-3c24)cc1.
What is the InChIKey of 9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is BOGJCLXOLSUYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40/c1-5-17-43(18-6-1)58-50-27-13-14-28-51(50)59(44-19-7-2-8-20-44)56-39-48(35-37-52(56)58)41-31-33-42(34-32-41)49-36-38-53-57(40-49)62(47-23-11-4-12-24-47)64-55-30-16-26-45-25-15-29-54(60(45)55)63(64)61(53)46-21-9-3-10-22-46/h1-40H.
What are the key properties of 9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene?
9-[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 9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 58535154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).