[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

C92H58O — CID 175636698

IUPAC[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
SMILESC#C/C(=C\c1ccc(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc1C)c1ccc2ccc(-c3ccc4c(c3)-c3ccc(C(=O)c5ccc6c(c5)C5(C7=C(C=CCC7)c7ccccc75)c5ccccc5-6)cc3C43c4ccccc4-c4ccccc43)cc2c1
InChIInChI=1S/C92H58O/c1-3-57(48-59-37-40-61(47-56(59)2)60-20-18-21-65(49-60)80-53-66-19-4-5-22-70(66)71-23-6-7-24-72(71)80)62-38-35-58-36-39-63(51-69(58)50-62)64-43-46-87-81(52-64)79-45-42-68(55-89(79)92(87)84-32-15-10-27-75(84)76-28-11-16-33-85(76)92)90(93)67-41-44-78-77-29-12-17-34-86(77)91(88(78)54-67)82-30-13-8-25-73(82)74-26-9-14-31-83(74)91/h1,4-13,15-30,32-55H,14,31H2,2H3/b57-48+
InChIKeyKFDKGNKHWBDBAI-DKRDQFODSA-N
MW1179.47 g/mol
LogP22.64
Rot. Bonds7

About [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

[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 (PubChem CID 175636698) has the molecular formula C92H58O and a molecular weight of 1179.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID175636698
Molecular FormulaC92H58O
Molecular Weight1179.47 g/mol
Exact Mass1178.45
IUPAC Name[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
SMILESC#C/C(=C\c1ccc(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc1C)c1ccc2ccc(-c3ccc4c(c3)-c3ccc(C(=O)c5ccc6c(c5)C5(C7=C(C=CCC7)c7ccccc75)c5ccccc5-6)cc3C43c4ccccc4-c4ccccc43)cc2c1
InChIInChI=1S/C92H58O/c1-3-57(48-59-37-40-61(47-56(59)2)60-20-18-21-65(49-60)80-53-66-19-4-5-22-70(66)71-23-6-7-24-72(71)80)62-38-35-58-36-39-63(51-69(58)50-62)64-43-46-87-81(52-64)79-45-42-68(55-89(79)92(87)84-32-15-10-27-75(84)76-28-11-16-33-85(76)92)90(93)67-41-44-78-77-29-12-17-34-86(77)91(88(78)54-67)82-30-13-8-25-73(82)74-26-9-14-31-83(74)91/h1,4-13,15-30,32-55H,14,31H2,2H3/b57-48+
InChIKeyKFDKGNKHWBDBAI-DKRDQFODSA-N
XLogP22.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.47
LogP ≤ 522.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[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
4-naphthalen-2-yl-2-phenyl-6-[3-[7-[2-[2-(4-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[1,2-dihydrofluorene-9,9'-xanthene]-4'-yl]phenyl]pyrimidine
CID 155442879
7'-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene];7'-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene];7'-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]
CID 162031812
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
2-phenyl-3-(7'-pyridin-4-ylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-yl)quinoxaline
CID 163579355
2,6-diphenyl-4-[3-(2-phenyl-4-spiro[1,2-dihydrofluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyridine
CID 174328025
[7'-(9,9'-spirobi[fluorene]-2-carbonyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 88890935
1-[4-[3,5-bis(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene;9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene;4-[3,5-di(pyren-4-yl)phenyl]pyrene;2,2',7,7'-tetrakis[4-(2,4,6-trimethylphenyl)phenyl]-9,9'-spirobi[fluorene];2,2',7,7'-tetranaphthalen-1-yl-9,9'-spirobi[fluorene]
CID 159627804
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700
[2-(3,5-diphenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene]-8'-yl]-phenylmethanone
CID 88558299
2-(3-naphthalen-2-ylphenyl)naphthalene;N-(7,8,9,10-tetrahydrotriphenylen-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 145204079
2-dibenzofuran-1-yl-4-phenyl-6-(8-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-1-yl)-1,3,5-triazine
CID 174284587

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C#C/C(=C\c1ccc(-c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc1C)c1ccc2ccc(-c3ccc4c(c3)-c3ccc(C(=O)c5ccc6c(c5)C5(C7=C(C=CCC7)c7ccccc75)c5ccccc5-6)cc3C43c4ccccc4-c4ccccc43)cc2c1.
What is the InChIKey of [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?
The InChIKey is KFDKGNKHWBDBAI-DKRDQFODSA-N. The full InChI is InChI=1S/C92H58O/c1-3-57(48-59-37-40-61(47-56(59)2)60-20-18-21-65(49-60)80-53-66-19-4-5-22-70(66)71-23-6-7-24-72(71)80)62-38-35-58-36-39-63(51-69(58)50-62)64-43-46-87-81(52-64)79-45-42-68(55-89(79)92(87)84-32-15-10-27-75(84)76-28-11-16-33-85(76)92)90(93)67-41-44-78-77-29-12-17-34-86(77)91(88(78)54-67)82-30-13-8-25-73(82)74-26-9-14-31-83(74)91/h1,4-13,15-30,32-55H,14,31H2,2H3/b57-48+.
What are the key properties of [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?
[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 has a molecular weight of 1179.47 g/mol, XLogP of 22.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 175636698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).