2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]

C65H36 — CID 91280575

IUPAC2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]
SMILESc1ccc2c(c1)-c1ccc(-c3cc4cccc5c6cccc7cccc(c(c3)c45)c76)cc1C21c2ccccc2-c2ccc(-c3cc4cccc5c6cccc7cccc(c(c3)c45)c76)cc21
InChIInChI=1S/C65H36/c1-3-25-57-45(17-1)47-29-27-39(43-31-41-15-9-21-51-49-19-5-11-37-13-7-23-53(61(37)49)55(33-43)63(41)51)35-59(47)65(57)58-26-4-2-18-46(58)48-30-28-40(36-60(48)65)44-32-42-16-10-22-52-50-20-6-12-38-14-8-24-54(62(38)50)56(34-44)64(42)52/h1-36H
InChIKeyKWWHRFFESJSCAH-UHFFFAOYSA-N
MW817.00 g/mol
LogP17.47
Rot. Bonds2

About 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]

2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene] (PubChem CID 91280575) has the molecular formula C65H36 and a molecular weight of 817.00 g/mol. Its IUPAC name is 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]
PubChem CID91280575
Molecular FormulaC65H36
Molecular Weight817.00 g/mol
Exact Mass816.28
IUPAC Name2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]
SMILESc1ccc2c(c1)-c1ccc(-c3cc4cccc5c6cccc7cccc(c(c3)c45)c76)cc1C21c2ccccc2-c2ccc(-c3cc4cccc5c6cccc7cccc(c(c3)c45)c76)cc21
InChIInChI=1S/C65H36/c1-3-25-57-45(17-1)47-29-27-39(43-31-41-15-9-21-51-49-19-5-11-37-13-7-23-53(61(37)49)55(33-43)63(41)51)35-59(47)65(57)58-26-4-2-18-46(58)48-30-28-40(36-60(48)65)44-32-42-16-10-22-52-50-20-6-12-38-14-8-24-54(62(38)50)56(34-44)64(42)52/h1-36H
InChIKeyKWWHRFFESJSCAH-UHFFFAOYSA-N
XLogP17.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 517.47
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'}

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Related Compounds

2-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)phenanthren-2-yl]-9,9'-spirobi[fluorene]
CID 142721747
2,19'-dinaphthalen-2-ylspiro[fluorene-9,3'-hexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene]
CID 140836727
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700
2'-[8-(4-phenylphenyl)-17-tricyclo[8.8.0.02,7]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485110
2-[3-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 154591149
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,9'-spirobi[fluorene]
CID 58251701
11-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170014946
11-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177127914
2-(4-bromophenyl)spiro[fluorene-9,2'-tricyclo[5.3.1.03,11]undeca-1(10),3,5,7(11),8-pentaene]
CID 129087141
3'-(10-phenylanthracen-9-yl)spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene]
CID 59702604
2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]
CID 170778750
N-(4-naphthalen-2-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411134

Frequently Asked Questions

What is the IUPAC name of 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]?
The IUPAC name of 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene] (CID 91280575) is 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene].
What is the SMILES notation for 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]?
The canonical SMILES for 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene] is c1ccc2c(c1)-c1ccc(-c3cc4cccc5c6cccc7cccc(c(c3)c45)c76)cc1C21c2ccccc2-c2ccc(-c3cc4cccc5c6cccc7cccc(c(c3)c45)c76)cc21.
What is the InChIKey of 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]?
The InChIKey is KWWHRFFESJSCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H36/c1-3-25-57-45(17-1)47-29-27-39(43-31-41-15-9-21-51-49-19-5-11-37-13-7-23-53(61(37)49)55(33-43)63(41)51)35-59(47)65(57)58-26-4-2-18-46(58)48-30-28-40(36-60(48)65)44-32-42-16-10-22-52-50-20-6-12-38-14-8-24-54(62(38)50)56(34-44)64(42)52/h1-36H.
What are the key properties of 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]?
2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene] has a molecular weight of 817.00 g/mol, XLogP of 17.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene] is sourced from PubChem (CID 91280575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).