9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene

C96H86 — CID 20724612

IUPAC9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene
SMILESCCCCC1(c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccc(/C=C(\c3ccccc3)c3ccc(-c4c5ccccc5c(-c5ccc(/C(=C/c6ccc7c(c6)C(CCCC)(c6ccc(C(C)(C)C)cc6)c6ccccc6-7)c6ccccc6)cc5)c5ccccc45)cc3)cc21
InChIInChI=1S/C96H86/c1-9-11-59-95(75-53-49-73(50-54-75)93(3,4)5)87-37-25-23-31-77(87)79-57-39-65(63-89(79)95)61-85(67-27-15-13-16-28-67)69-41-45-71(46-42-69)91-81-33-19-21-35-83(81)92(84-36-22-20-34-82(84)91)72-47-43-70(44-48-72)86(68-29-17-14-18-30-68)62-66-40-58-80-78-32-24-26-38-88(78)96(60-12-10-2,90(80)64-66)76-55-51-74(52-56-76)94(6,7)8/h13-58,61-64H,9-12,59-60H2,1-8H3/b85-61+,86-62+
InChIKeyNZKMLQRAOIWRRC-ZOPCCVKFSA-N
MW1239.74 g/mol
LogP26.11
Rot. Bonds16

About 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene

9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene (PubChem CID 20724612) has the molecular formula C96H86 and a molecular weight of 1239.74 g/mol. Its IUPAC name is 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene.

Molecular Properties

Compound Name9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene
PubChem CID20724612
Molecular FormulaC96H86
Molecular Weight1239.74 g/mol
Exact Mass1238.67
IUPAC Name9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene
SMILESCCCCC1(c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccc(/C=C(\c3ccccc3)c3ccc(-c4c5ccccc5c(-c5ccc(/C(=C/c6ccc7c(c6)C(CCCC)(c6ccc(C(C)(C)C)cc6)c6ccccc6-7)c6ccccc6)cc5)c5ccccc45)cc3)cc21
InChIInChI=1S/C96H86/c1-9-11-59-95(75-53-49-73(50-54-75)93(3,4)5)87-37-25-23-31-77(87)79-57-39-65(63-89(79)95)61-85(67-27-15-13-16-28-67)69-41-45-71(46-42-69)91-81-33-19-21-35-83(81)92(84-36-22-20-34-82(84)91)72-47-43-70(44-48-72)86(68-29-17-14-18-30-68)62-66-40-58-80-78-32-24-26-38-88(78)96(60-12-10-2,90(80)64-66)76-55-51-74(52-56-76)94(6,7)8/h13-58,61-64H,9-12,59-60H2,1-8H3/b85-61+,86-62+
InChIKeyNZKMLQRAOIWRRC-ZOPCCVKFSA-N
XLogP26.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.74
LogP ≤ 526.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene?
The IUPAC name of 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene (CID 20724612) is 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene.
What is the SMILES notation for 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene?
The canonical SMILES for 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene is CCCCC1(c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccc(/C=C(\c3ccccc3)c3ccc(-c4c5ccccc5c(-c5ccc(/C(=C/c6ccc7c(c6)C(CCCC)(c6ccc(C(C)(C)C)cc6)c6ccccc6-7)c6ccccc6)cc5)c5ccccc45)cc3)cc21.
What is the InChIKey of 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene?
The InChIKey is NZKMLQRAOIWRRC-ZOPCCVKFSA-N. The full InChI is InChI=1S/C96H86/c1-9-11-59-95(75-53-49-73(50-54-75)93(3,4)5)87-37-25-23-31-77(87)79-57-39-65(63-89(79)95)61-85(67-27-15-13-16-28-67)69-41-45-71(46-42-69)91-81-33-19-21-35-83(81)92(84-36-22-20-34-82(84)91)72-47-43-70(44-48-72)86(68-29-17-14-18-30-68)62-66-40-58-80-78-32-24-26-38-88(78)96(60-12-10-2,90(80)64-66)76-55-51-74(52-56-76)94(6,7)8/h13-58,61-64H,9-12,59-60H2,1-8H3/b85-61+,86-62+.
What are the key properties of 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene?
9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene has a molecular weight of 1239.74 g/mol, XLogP of 26.11, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[4-[(E)-2-[9-butyl-9-(4-tert-butylphenyl)fluoren-2-yl]-1-phenylethenyl]phenyl]anthracene is sourced from PubChem (CID 20724612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).