[3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone

C91H56O — CID 129179007

IUPAC[3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
SMILESO=C(C1=CCC2C(=C1)C1(c3ccccc3-c3cc(-c4ccc5cc(-c6cccc(-c7ccc8cc(-c9ccc%10ccccc%10c9)ccc8c7)c6)c6ccccc6c5c4)ccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C91H56O/c92-89(67-40-43-76-73-24-7-12-29-83(73)90(87(76)53-67)81-27-10-5-22-71(81)72-23-6-11-28-82(72)90)68-41-44-77-74-25-8-13-30-84(74)91(88(77)54-68)85-31-14-9-26-75(85)80-51-64(42-45-86(80)91)63-38-39-66-52-79(70-21-4-3-20-69(70)78(66)50-63)65-19-15-18-57(49-65)58-34-35-62-48-61(37-36-60(62)47-58)59-33-32-55-16-1-2-17-56(55)46-59/h1-43,45-54,77H,44H2
InChIKeyCWRJSIVTHVPHMC-UHFFFAOYSA-N
MW1165.45 g/mol
LogP22.86
Rot. Bonds6

About [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone

[3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone (PubChem CID 129179007) has the molecular formula C91H56O and a molecular weight of 1165.45 g/mol. Its IUPAC name is [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone.

Molecular Properties

Compound Name[3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
PubChem CID129179007
Molecular FormulaC91H56O
Molecular Weight1165.45 g/mol
Exact Mass1164.43
IUPAC Name[3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
SMILESO=C(C1=CCC2C(=C1)C1(c3ccccc3-c3cc(-c4ccc5cc(-c6cccc(-c7ccc8cc(-c9ccc%10ccccc%10c9)ccc8c7)c6)c6ccccc6c5c4)ccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C91H56O/c92-89(67-40-43-76-73-24-7-12-29-83(73)90(87(76)53-67)81-27-10-5-22-71(81)72-23-6-11-28-82(72)90)68-41-44-77-74-25-8-13-30-84(74)91(88(77)54-68)85-31-14-9-26-75(85)80-51-64(42-45-86(80)91)63-38-39-66-52-79(70-21-4-3-20-69(70)78(66)50-63)65-19-15-18-57(49-65)58-34-35-62-48-61(37-36-60(62)47-58)59-33-32-55-16-1-2-17-56(55)46-59/h1-43,45-54,77H,44H2
InChIKeyCWRJSIVTHVPHMC-UHFFFAOYSA-N
XLogP22.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.45
LogP ≤ 522.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone with MolForge

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Related Compounds

spiro[4,4a,5,6-tetrahydrofluorene-9,9'-fluorene]-2-yl(9,9'-spirobi[fluorene]-2-yl)methanone
CID 146409948
[6-[7-[(E)-1-[2-methyl-4-(3-phenanthren-9-ylphenyl)phenyl]but-1-en-3-yn-2-yl]naphthalen-2-yl]-9,9'-spirobi[fluorene]-2-yl]-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylmethanone
CID 175636698
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700
2,4-dinaphthalen-2-yl-6-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]-1,3,5-triazine
CID 167359528
2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]
CID 170778750
CID 159219065
CID 159219065
17'-(3-pyren-1-ylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene]
CID 140962092
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,9'-spirobi[fluorene]
CID 58251701
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-[4-[4-(11,11-diphenylbenzo[a]fluoren-3-yl)naphthalen-1-yl]phenyl]-4-[3-[2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-11,11-diphenylbenzo[a]fluoren-8-yl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine
CID 155465388
9-naphthalen-2-yl-3-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]carbazole
CID 130397941
9-(9,9-dimethylfluoren-3-yl)-2-naphthalen-2-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 59196012

Frequently Asked Questions

What is the IUPAC name of [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
The IUPAC name of [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone (CID 129179007) is [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone.
What is the SMILES notation for [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
The canonical SMILES for [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone is O=C(C1=CCC2C(=C1)C1(c3ccccc3-c3cc(-c4ccc5cc(-c6cccc(-c7ccc8cc(-c9ccc%10ccccc%10c9)ccc8c7)c6)c6ccccc6c5c4)ccc31)c1ccccc12)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
The InChIKey is CWRJSIVTHVPHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H56O/c92-89(67-40-43-76-73-24-7-12-29-83(73)90(87(76)53-67)81-27-10-5-22-71(81)72-23-6-11-28-82(72)90)68-41-44-77-74-25-8-13-30-84(74)91(88(77)54-68)85-31-14-9-26-75(85)80-51-64(42-45-86(80)91)63-38-39-66-52-79(70-21-4-3-20-69(70)78(66)50-63)65-19-15-18-57(49-65)58-34-35-62-48-61(37-36-60(62)47-58)59-33-32-55-16-1-2-17-56(55)46-59/h1-43,45-54,77H,44H2.
What are the key properties of [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
[3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone has a molecular weight of 1165.45 g/mol, XLogP of 22.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3'-[9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenanthren-3-yl]spiro[4,4a-dihydrofluorene-9,9'-fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone is sourced from PubChem (CID 129179007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).