(2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine

C65H44O — CID 145353052

IUPAC(2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine
SMILESC=C1/C=C\C=C/Oc2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6cc7c(cc6c5)C5(C6=C(CCC=C6)c6ccccc65)c5c-7ccc6c5C=CCC6)c4)c4ccccc34)cc21
InChIInChI=1S/C65H44O/c1-40-15-12-13-34-66-61-33-31-46(38-56(40)61)63-53-24-6-4-22-51(53)62(52-23-5-7-25-54(52)63)45-18-14-17-42(35-45)43-28-29-44-37-57-55-32-30-41-16-2-3-19-48(41)64(55)65(60(57)39-47(44)36-43)58-26-10-8-20-49(58)50-21-9-11-27-59(50)65/h3-8,10-15,17-20,22-39H,1-2,9,16,21H2/b15-12-,34-13-
InChIKeyKQCZINCEPJHNHC-AJRFFKFBSA-N
MW841.07 g/mol
LogP17.01
Rot. Bonds3

About (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine

(2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine (PubChem CID 145353052) has the molecular formula C65H44O and a molecular weight of 841.07 g/mol. Its IUPAC name is (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine.

Molecular Properties

Compound Name(2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine
PubChem CID145353052
Molecular FormulaC65H44O
Molecular Weight841.07 g/mol
Exact Mass840.34
IUPAC Name(2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine
SMILESC=C1/C=C\C=C/Oc2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6cc7c(cc6c5)C5(C6=C(CCC=C6)c6ccccc65)c5c-7ccc6c5C=CCC6)c4)c4ccccc34)cc21
InChIInChI=1S/C65H44O/c1-40-15-12-13-34-66-61-33-31-46(38-56(40)61)63-53-24-6-4-22-51(53)62(52-23-5-7-25-54(52)63)45-18-14-17-42(35-45)43-28-29-44-37-57-55-32-30-41-16-2-3-19-48(41)64(55)65(60(57)39-47(44)36-43)58-26-10-8-20-49(58)50-21-9-11-27-59(50)65/h3-8,10-15,17-20,22-39H,1-2,9,16,21H2/b15-12-,34-13-
InChIKeyKQCZINCEPJHNHC-AJRFFKFBSA-N
XLogP17.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine with MolForge

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Related Compounds

3'-methylspiro[3,4-dihydrobenzo[b]fluorene-11,11'-benzo[a]fluorene]
CID 163841303
17'-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]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 140962446
7'-(10-naphthalen-2-ylanthracen-9-yl)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 140962634
2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]-9,9'-spirobi[fluorene]
CID 140724755
ethane;20'-[3-[10-(1-ethenyl-3,3-dimethyl-2-propylinden-5-yl)anthracen-9-yl]phenyl]spiro[3,4-dihydrofluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,8,10,12,15(24),16,18(23),19,21-undecaene]
CID 145353190
2-[10-(3-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-20'-ylphenyl)anthracen-9-yl]dibenzofuran
CID 137494278
2-(10-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'-ylanthracen-9-yl)dibenzofuran
CID 137493892
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-(6-phenylnaphthalen-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 155114067
4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17(22),20-nonaene-13,9'-fluorene]-3'-ylphenyl)aniline
CID 138568437
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,9'-spirobi[fluorene]
CID 58251701
7'-(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 145353249
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

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine?
The IUPAC name of (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine (CID 145353052) is (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine.
What is the SMILES notation for (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine?
The canonical SMILES for (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine is C=C1/C=C\C=C/Oc2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6cc7c(cc6c5)C5(C6=C(CCC=C6)c6ccccc65)c5c-7ccc6c5C=CCC6)c4)c4ccccc34)cc21.
What is the InChIKey of (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine?
The InChIKey is KQCZINCEPJHNHC-AJRFFKFBSA-N. The full InChI is InChI=1S/C65H44O/c1-40-15-12-13-34-66-61-33-31-46(38-56(40)61)63-53-24-6-4-22-51(53)62(52-23-5-7-25-54(52)63)45-18-14-17-42(35-45)43-28-29-44-37-57-55-32-30-41-16-2-3-19-48(41)64(55)65(60(57)39-47(44)36-43)58-26-10-8-20-49(58)50-21-9-11-27-59(50)65/h3-8,10-15,17-20,22-39H,1-2,9,16,21H2/b15-12-,34-13-.
What are the key properties of (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine?
(2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine has a molecular weight of 841.07 g/mol, XLogP of 17.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6-methylidene-8-[10-(3-spiro[3,4-dihydrofluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,20-nonaene]-7'-ylphenyl)anthracen-9-yl]-1-benzoxocine is sourced from PubChem (CID 145353052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).