1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene

C53H46 — CID 162041840

IUPAC1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene
SMILESC=Cc1ccc(CCCCC2(C(CCC)c3ccc(C=C)cc3)c3ccccc3-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc32)cc1
InChIInChI=1S/C53H46/c1-4-12-48(39-24-22-37(6-3)23-25-39)53(34-10-9-13-38-20-18-36(5-2)19-21-38)49-17-8-7-16-45(49)46-32-30-43(35-50(46)53)44-31-28-42-27-26-40-14-11-15-41-29-33-47(44)52(42)51(40)41/h5-8,11,14-33,35,48H,2-4,9-10,12-13,34H2,1H3
InChIKeyCVNIXJREXHOPIN-UHFFFAOYSA-N
MW682.95 g/mol
LogP14.80
Rot. Bonds12

About 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene

1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene (PubChem CID 162041840) has the molecular formula C53H46 and a molecular weight of 682.95 g/mol. Its IUPAC name is 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene.

Molecular Properties

Compound Name1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene
PubChem CID162041840
Molecular FormulaC53H46
Molecular Weight682.95 g/mol
Exact Mass682.36
IUPAC Name1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene
SMILESC=Cc1ccc(CCCCC2(C(CCC)c3ccc(C=C)cc3)c3ccccc3-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc32)cc1
InChIInChI=1S/C53H46/c1-4-12-48(39-24-22-37(6-3)23-25-39)53(34-10-9-13-38-20-18-36(5-2)19-21-38)49-17-8-7-16-45(49)46-32-30-43(35-50(46)53)44-31-28-42-27-26-40-14-11-15-41-29-33-47(44)52(42)51(40)41/h5-8,11,14-33,35,48H,2-4,9-10,12-13,34H2,1H3
InChIKeyCVNIXJREXHOPIN-UHFFFAOYSA-N
XLogP14.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 514.80
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_3', 'substructure': 'N/A'}

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Related Compounds

3-[9,9-bis(4-hexylphenyl)-7-perylen-3-ylfluoren-2-yl]perylene
CID 123955515
1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene
CID 123656103
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
3-[9-(hydroxymethyl)-2-pyren-1-ylfluoren-9-yl]propan-1-ol
CID 90394313
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
9-[4-[9,9-bis(4-hexylphenyl)-7-[4-[10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]fluoren-2-yl]naphthalen-1-yl]-10-(4-naphthalen-1-ylnaphthalen-1-yl)anthracene
CID 163597149
4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene
CID 166060127
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
4-N,4-N'-bis(9,9-dimethylfluoren-2-yl)-4-N,4-N'-bis[4-[4-[4-(4-ethenylphenyl)butyl]phenyl]phenyl]-9,9'-spirobi[fluorene]-4,4'-diamine
CID 126624355
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
5-[2-(7-tert-butylpyren-1-yl)-9-[1-(2-methylprop-2-enoyloxy)pentyl]fluoren-9-yl]pentyl 2-methylprop-2-enoate;3-[2-(7-tert-butylpyren-1-yl)-7-(2-prop-2-enoyloxyethyl)-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate;3-[4-[7-(7-tert-butylpyren-1-yl)-9-(prop-2-enoyloxymethyl)-9-(3-prop-2-enoyloxypropyl)fluoren-2-yl]phenyl]propyl prop-2-enoate;3-[2-(7-tert-butylpyren-1-yl)-7-prop-2-enoyloxy-9-(prop-2-enoyloxymethyl)fluoren-9-yl]propyl prop-2-enoate;ethene
CID 159005404
1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
CID 59217018

Frequently Asked Questions

What is the IUPAC name of 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene?
The IUPAC name of 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene (CID 162041840) is 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene.
What is the SMILES notation for 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene?
The canonical SMILES for 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene is C=Cc1ccc(CCCCC2(C(CCC)c3ccc(C=C)cc3)c3ccccc3-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc32)cc1.
What is the InChIKey of 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene?
The InChIKey is CVNIXJREXHOPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46/c1-4-12-48(39-24-22-37(6-3)23-25-39)53(34-10-9-13-38-20-18-36(5-2)19-21-38)49-17-8-7-16-45(49)46-32-30-43(35-50(46)53)44-31-28-42-27-26-40-14-11-15-41-29-33-47(44)52(42)51(40)41/h5-8,11,14-33,35,48H,2-4,9-10,12-13,34H2,1H3.
What are the key properties of 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene?
1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene has a molecular weight of 682.95 g/mol, XLogP of 14.80, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[1-(4-ethenylphenyl)butyl]-9-[4-(4-ethenylphenyl)butyl]fluoren-2-yl]pyrene is sourced from PubChem (CID 162041840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).