1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene

C62H46 — CID 143092811

IUPAC1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene
SMILESC.C=C/C=C\C.c1ccc(-c2c3ccccc3c(-c3ccc4ccc5c(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc6ccc3c4c65)c3ccccc23)cc1
InChIInChI=1S/C56H34.C5H8.CH4/c1-3-15-35(16-4-1)51-39-19-7-11-23-43(39)55(44-24-12-8-20-40(44)51)49-33-29-37-28-32-48-50(34-30-38-27-31-47(49)53(37)54(38)48)56-45-25-13-9-21-41(45)52(36-17-5-2-6-18-36)42-22-10-14-26-46(42)56;1-3-5-4-2;/h1-34H;3-5H,1H2,2H3;1H4/b;5-4-;
InChIKeyKWXGGVKLWDHRMT-FXHNQCOHSA-N
MW791.05 g/mol
LogP18.25
Rot. Bonds5

About 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene

1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene (PubChem CID 143092811) has the molecular formula C62H46 and a molecular weight of 791.05 g/mol. Its IUPAC name is 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene
PubChem CID143092811
Molecular FormulaC62H46
Molecular Weight791.05 g/mol
Exact Mass790.36
IUPAC Name1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene
SMILESC.C=C/C=C\C.c1ccc(-c2c3ccccc3c(-c3ccc4ccc5c(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc6ccc3c4c65)c3ccccc23)cc1
InChIInChI=1S/C56H34.C5H8.CH4/c1-3-15-35(16-4-1)51-39-19-7-11-23-43(39)55(44-24-12-8-20-40(44)51)49-33-29-37-28-32-48-50(34-30-38-27-31-47(49)53(37)54(38)48)56-45-25-13-9-21-41(45)52(36-17-5-2-6-18-36)42-22-10-14-26-46(42)56;1-3-5-4-2;/h1-34H;3-5H,1H2,2H3;1H4/b;5-4-;
InChIKeyKWXGGVKLWDHRMT-FXHNQCOHSA-N
XLogP18.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.05
LogP ≤ 518.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-(10-phenylanthracen-9-yl)pyrene
CID 167155180
9,10-diphenylanthracene;ethane;prop-1-ene
CID 90840257
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
1-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 164706329
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
penta-1,3-diene;perylene
CID 173142430
1-[4-(10-phenylanthracen-9-yl)-2,5-dipropylphenyl]pyrene
CID 171415214
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
4-[10-(4-phenylphenyl)anthracen-9-yl]pyrene
CID 58672227
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene?
The IUPAC name of 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene (CID 143092811) is 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene.
What is the SMILES notation for 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene?
The canonical SMILES for 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene is C.C=C/C=C\C.c1ccc(-c2c3ccccc3c(-c3ccc4ccc5c(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)ccc6ccc3c4c65)c3ccccc23)cc1.
What is the InChIKey of 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene?
The InChIKey is KWXGGVKLWDHRMT-FXHNQCOHSA-N. The full InChI is InChI=1S/C56H34.C5H8.CH4/c1-3-15-35(16-4-1)51-39-19-7-11-23-43(39)55(44-24-12-8-20-40(44)51)49-33-29-37-28-32-48-50(34-30-38-27-31-47(49)53(37)54(38)48)56-45-25-13-9-21-41(45)52(36-17-5-2-6-18-36)42-22-10-14-26-46(42)56;1-3-5-4-2;/h1-34H;3-5H,1H2,2H3;1H4/b;5-4-;.
What are the key properties of 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene?
1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene has a molecular weight of 791.05 g/mol, XLogP of 18.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(10-phenylanthracen-9-yl)pyrene;methane;(3Z)-penta-1,3-diene is sourced from PubChem (CID 143092811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).