4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile

C65H39N — CID 146337707

IUPAC4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)cc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C65H39N/c66-40-47-33-32-45(46-34-35-54-58(39-46)60(42-20-7-2-8-21-42)51-27-14-13-26-50(51)59(54)41-18-5-1-6-19-41)38-57(47)48-36-37-56-63-49(48)30-17-31-55(63)64-61(43-22-9-3-10-23-43)52-28-15-16-29-53(52)62(65(56)64)44-24-11-4-12-25-44/h1-39H
InChIKeyKDURJQCNHGSRMI-UHFFFAOYSA-N
MW834.03 g/mol
LogP17.82
Rot. Bonds6

About 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile

4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile (PubChem CID 146337707) has the molecular formula C65H39N and a molecular weight of 834.03 g/mol. Its IUPAC name is 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile
PubChem CID146337707
Molecular FormulaC65H39N
Molecular Weight834.03 g/mol
Exact Mass833.31
IUPAC Name4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)cc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C65H39N/c66-40-47-33-32-45(46-34-35-54-58(39-46)60(42-20-7-2-8-21-42)51-27-14-13-26-50(51)59(54)41-18-5-1-6-19-41)38-57(47)48-36-37-56-63-49(48)30-17-31-55(63)64-61(43-22-9-3-10-23-43)52-28-15-16-29-53(52)62(65(56)64)44-24-11-4-12-25-44/h1-39H
InChIKeyKDURJQCNHGSRMI-UHFFFAOYSA-N
XLogP17.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.03
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(9,10-diphenylanthracen-2-yl)-4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile
CID 146337711
4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
CID 70847157
3-[3-(7,9,12-triphenylbenzo[k]fluoranthen-4-yl)phenyl]benzonitrile
CID 166868366
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
3,10-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene-19-carbonitrile
CID 20749544
9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535154
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
CID 58988857
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
4-[4-[7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]phenyl]benzonitrile
CID 70847205
5-(9,10-diphenylanthracen-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58535149
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922

Frequently Asked Questions

What is the IUPAC name of 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile?
The IUPAC name of 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile (CID 146337707) is 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile.
What is the SMILES notation for 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile?
The canonical SMILES for 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile is N#Cc1ccc(-c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)cc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile?
The InChIKey is KDURJQCNHGSRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N/c66-40-47-33-32-45(46-34-35-54-58(39-46)60(42-20-7-2-8-21-42)51-27-14-13-26-50(51)59(54)41-18-5-1-6-19-41)38-57(47)48-36-37-56-63-49(48)30-17-31-55(63)64-61(43-22-9-3-10-23-43)52-28-15-16-29-53(52)62(65(56)64)44-24-11-4-12-25-44/h1-39H.
What are the key properties of 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile?
4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile has a molecular weight of 834.03 g/mol, XLogP of 17.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,10-diphenylanthracen-2-yl)-2-(7,12-diphenylbenzo[k]fluoranthen-3-yl)benzonitrile is sourced from PubChem (CID 146337707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).