5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione

C53H29F2NO2 — CID 155430436

IUPAC5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc3c(c2)C2(c4cc5ccccc5cc4-c4cc5ccccc5cc42)c2ccccc2N3c2ccc3ccccc3c2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C53H29F2NO2/c54-47-28-40-41(29-48(47)55)52(58)42(51(40)57)21-30-17-20-50-46(22-30)53(43-15-7-8-16-49(43)56(50)37-19-18-31-9-1-2-10-32(31)23-37)44-26-35-13-5-3-11-33(35)24-38(44)39-25-34-12-4-6-14-36(34)27-45(39)53/h1-29H
InChIKeyKFPKIGPWXBTNMJ-UHFFFAOYSA-N
MW749.82 g/mol
LogP13.03
Rot. Bonds2

About 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione

5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione (PubChem CID 155430436) has the molecular formula C53H29F2NO2 and a molecular weight of 749.82 g/mol. Its IUPAC name is 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione
PubChem CID155430436
Molecular FormulaC53H29F2NO2
Molecular Weight749.82 g/mol
Exact Mass749.22
IUPAC Name5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc3c(c2)C2(c4cc5ccccc5cc4-c4cc5ccccc5cc42)c2ccccc2N3c2ccc3ccccc3c2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C53H29F2NO2/c54-47-28-40-41(29-48(47)55)52(58)42(51(40)57)21-30-17-20-50-46(22-30)53(43-15-7-8-16-49(43)56(50)37-19-18-31-9-1-2-10-32(31)23-37)44-26-35-13-5-3-11-33(35)24-38(44)39-25-34-12-4-6-14-36(34)27-45(39)53/h1-29H
InChIKeyKFPKIGPWXBTNMJ-UHFFFAOYSA-N
XLogP13.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.82
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione with MolForge

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Related Compounds

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5-[2-(3,4-Diacetylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-[9-[4-(dimethylamino)-3-methylphenyl]fluoren-9-yl]-2-methylphenyl]indene-1,3-dione
CID 21337131
2-[[6-[N-naphthalen-2-yl-4-(trifluoromethyl)anilino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
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2-[[6-[(5-Fluoronaphthalen-1-yl)-naphthalen-2-ylamino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 58175009
4,5,6,7-tetrafluoro-2-[[6-(4-phenyl-N-(4-phenylphenyl)anilino)naphthalen-2-yl]methylidene]indene-1,3-dione
CID 58175055
2-[[6-[[(E,1E)-1-cyclohexa-2,4-dien-1-ylidenepent-2-en-3-yl]-(5-fluoronaphthalen-1-yl)amino]naphthalen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 89400226
2-[[12,12-Dimethyl-7-[10-(trifluoromethyl)anthracen-9-yl]benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 89696045

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione (CID 155430436) is 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2ccc3c(c2)C2(c4cc5ccccc5cc4-c4cc5ccccc5cc42)c2ccccc2N3c2ccc3ccccc3c2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione?
The InChIKey is KFPKIGPWXBTNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29F2NO2/c54-47-28-40-41(29-48(47)55)52(58)42(51(40)57)21-30-17-20-50-46(22-30)53(43-15-7-8-16-49(43)56(50)37-19-18-31-9-1-2-10-32(31)23-37)44-26-35-13-5-3-11-33(35)24-38(44)39-25-34-12-4-6-14-36(34)27-45(39)53/h1-29H.
What are the key properties of 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione?
5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione has a molecular weight of 749.82 g/mol, XLogP of 13.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[(10-naphthalen-2-ylspiro[acridine-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 155430436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).