4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione

C49H31NO2 — CID 155430393

IUPAC4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione
SMILESO=C1C(=Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2N3c2ccccc2)C(=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C49H31NO2/c51-47-38(48(52)46(34-18-6-2-7-19-34)45(47)33-16-4-1-5-17-33)30-32-28-29-44-42(31-32)49(39-24-12-10-22-36(39)37-23-11-13-25-40(37)49)41-26-14-15-27-43(41)50(44)35-20-8-3-9-21-35/h1-31H
InChIKeyDCVZYHRRVCNJRJ-UHFFFAOYSA-N
MW665.79 g/mol
LogP10.98
Rot. Bonds4

About 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione

4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione (PubChem CID 155430393) has the molecular formula C49H31NO2 and a molecular weight of 665.79 g/mol. Its IUPAC name is 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione
PubChem CID155430393
Molecular FormulaC49H31NO2
Molecular Weight665.79 g/mol
Exact Mass665.24
IUPAC Name4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione
SMILESO=C1C(=Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2N3c2ccccc2)C(=O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C49H31NO2/c51-47-38(48(52)46(34-18-6-2-7-19-34)45(47)33-16-4-1-5-17-33)30-32-28-29-44-42(31-32)49(39-24-12-10-22-36(39)37-23-11-13-25-40(37)49)41-26-14-15-27-43(41)50(44)35-20-8-3-9-21-35/h1-31H
InChIKeyDCVZYHRRVCNJRJ-UHFFFAOYSA-N
XLogP10.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[7-[(1,3-dioxoinden-2-ylidene)methyl]-10-phenylspiro[acridine-9,9'-fluorene]-2-yl]methylidene]indene-1,3-dione
CID 155430396
2-[(9,9-dimethyl-10-phenylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970614
10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
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
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
21',21'-dimethyl-10-phenylspiro[acridine-9,10'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-14'-one
CID 164838773
10-phenyl-1'-[4-(4-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]
CID 135293730
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181
10-phenyl-3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521203
21,21-dimethyl-14-phenylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,10'-anthracene]-9'-one
CID 71249599
3'-[3-(4-methylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene];toluene
CID 145334426

Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione?
The IUPAC name of 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione (CID 155430393) is 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione is O=C1C(=Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2N3c2ccccc2)C(=O)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione?
The InChIKey is DCVZYHRRVCNJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NO2/c51-47-38(48(52)46(34-18-6-2-7-19-34)45(47)33-16-4-1-5-17-33)30-32-28-29-44-42(31-32)49(39-24-12-10-22-36(39)37-23-11-13-25-40(37)49)41-26-14-15-27-43(41)50(44)35-20-8-3-9-21-35/h1-31H.
What are the key properties of 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione?
4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione has a molecular weight of 665.79 g/mol, XLogP of 10.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-2-[(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)methylidene]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 155430393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).