3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C55H56 — CID 59702583

IUPAC3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cccc3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc1c4c23
InChIInChI=1S/C55H56/c1-3-5-7-9-11-19-35-55(36-20-12-10-8-6-4-2)49-32-22-25-40-33-34-41-37-42(38-50(55)53(41)52(40)49)51-45-27-15-17-29-47(45)54(48-30-18-16-28-46(48)51)44-31-21-24-39-23-13-14-26-43(39)44/h13-18,21-34,37-38H,3-12,19-20,35-36H2,1-2H3
InChIKeyFFWGIEJBQUOXSV-UHFFFAOYSA-N
MW717.05 g/mol
LogP16.89
Rot. Bonds16

About 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 59702583) has the molecular formula C55H56 and a molecular weight of 717.05 g/mol. Its IUPAC name is 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

Compound Name3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
PubChem CID59702583
Molecular FormulaC55H56
Molecular Weight717.05 g/mol
Exact Mass716.44
IUPAC Name3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cccc3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc1c4c23
InChIInChI=1S/C55H56/c1-3-5-7-9-11-19-35-55(36-20-12-10-8-6-4-2)49-32-22-25-40-33-34-41-37-42(38-50(55)53(41)52(40)49)51-45-27-15-17-29-47(45)54(48-30-18-16-28-46(48)51)44-31-21-24-39-23-13-14-26-43(39)44/h13-18,21-34,37-38H,3-12,19-20,35-36H2,1-2H3
InChIKeyFFWGIEJBQUOXSV-UHFFFAOYSA-N
XLogP16.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.05
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
7,7-dioctylbenzo[c]fluorene
CID 59595496
carbanide;1-(9,9-dihexylfluoren-2-yl)naphthalen-2-ol;titanium(3+)
CID 59270127
9-(9,9-dipropylfluoren-2-yl)-10-naphthalen-2-ylanthracene
CID 91416934
9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene
CID 58782718
8,30-bis[4-(7,7-dimethylbenzo[c]fluoren-5-yl)phenyl]-5,5,33,33-tetramethyl-19,19-dioctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene
CID 156624199
2-[9,9-dihexyl-7-(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)fluoren-2-yl]-5-naphthalen-1-yl-1,3,4-oxadiazole
CID 58755769
9,9-dibutyl-N-[6-[10-(9,9-dibutylfluoren-2-yl)anthracen-9-yl]naphthalen-2-yl]-N-(9,9-dibutyl-7-methylfluoren-2-yl)-7-methylfluoren-2-amine
CID 168837036
9-methyl-2-(6-methyl-9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11,12,12-tetraoctylindeno[2,1-a]fluorene
CID 123822547
ethane;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 91401240
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955

Frequently Asked Questions

What is the IUPAC name of 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The IUPAC name of 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 59702583) is 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.
What is the SMILES notation for 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The canonical SMILES for 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is CCCCCCCCC1(CCCCCCCC)c2cccc3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc1c4c23.
What is the InChIKey of 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
The InChIKey is FFWGIEJBQUOXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56/c1-3-5-7-9-11-19-35-55(36-20-12-10-8-6-4-2)49-32-22-25-40-33-34-41-37-42(38-50(55)53(41)52(40)49)51-45-27-15-17-29-47(45)54(48-30-18-16-28-46(48)51)44-31-21-24-39-23-13-14-26-43(39)44/h13-18,21-34,37-38H,3-12,19-20,35-36H2,1-2H3.
What are the key properties of 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?
3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 717.05 g/mol, XLogP of 16.89, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-naphthalen-1-ylanthracen-9-yl)-15,15-dioctyltetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 59702583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).