2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione

C51H34O4S — CID 170366128

IUPAC2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione
SMILESCc1ccc(C2(c3ccc(C)cc3)C3=C(CCC(c4ccc(C=C5C(=O)c6ccccc6C5=O)s4)=C3)c3ccc(C=C4C(=O)c5ccccc5C4=O)cc32)cc1
InChIInChI=1S/C51H34O4S/c1-29-11-17-33(18-12-29)51(34-19-13-30(2)14-20-34)44-26-31(25-42-47(52)38-7-3-4-8-39(38)48(42)53)15-22-36(44)37-23-16-32(27-45(37)51)46-24-21-35(56-46)28-43-49(54)40-9-5-6-10-41(40)50(43)55/h3-15,17-22,24-28H,16,23H2,1-2H3
InChIKeyYTHUDIXZPZTHCN-UHFFFAOYSA-N
MW742.90 g/mol
LogP11.27
Rot. Bonds5

About 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione

2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione (PubChem CID 170366128) has the molecular formula C51H34O4S and a molecular weight of 742.90 g/mol. Its IUPAC name is 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione
PubChem CID170366128
Molecular FormulaC51H34O4S
Molecular Weight742.90 g/mol
Exact Mass742.22
IUPAC Name2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione
SMILESCc1ccc(C2(c3ccc(C)cc3)C3=C(CCC(c4ccc(C=C5C(=O)c6ccccc6C5=O)s4)=C3)c3ccc(C=C4C(=O)c5ccccc5C4=O)cc32)cc1
InChIInChI=1S/C51H34O4S/c1-29-11-17-33(18-12-29)51(34-19-13-30(2)14-20-34)44-26-31(25-42-47(52)38-7-3-4-8-39(38)48(42)53)15-22-36(44)37-23-16-32(27-45(37)51)46-24-21-35(56-46)28-43-49(54)40-9-5-6-10-41(40)50(43)55/h3-15,17-22,24-28H,16,23H2,1-2H3
InChIKeyYTHUDIXZPZTHCN-UHFFFAOYSA-N
XLogP11.27
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione (CID 170366128) is 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione is Cc1ccc(C2(c3ccc(C)cc3)C3=C(CCC(c4ccc(C=C5C(=O)c6ccccc6C5=O)s4)=C3)c3ccc(C=C4C(=O)c5ccccc5C4=O)cc32)cc1.
What is the InChIKey of 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione?
The InChIKey is YTHUDIXZPZTHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34O4S/c1-29-11-17-33(18-12-29)51(34-19-13-30(2)14-20-34)44-26-31(25-42-47(52)38-7-3-4-8-39(38)48(42)53)15-22-36(44)37-23-16-32(27-45(37)51)46-24-21-35(56-46)28-43-49(54)40-9-5-6-10-41(40)50(43)55/h3-15,17-22,24-28H,16,23H2,1-2H3.
What are the key properties of 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione?
2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione has a molecular weight of 742.90 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-bis(4-methylphenyl)-5,6-dihydrofluoren-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 170366128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).