2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione

C46H30N2O2S — CID 138500467

IUPAC2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4cccnc42)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cc1
InChIInChI=1S/C46H30N2O2S/c1-27-13-17-29(18-14-27)48(30-19-15-28(2)16-20-30)31-21-22-37-40(24-31)46(39-12-6-5-8-33(39)36-11-7-23-47-45(36)46)41-26-32(51-44(37)41)25-38-42(49)34-9-3-4-10-35(34)43(38)50/h3-26H,1-2H3
InChIKeyIHDTZOLSTNTWEX-UHFFFAOYSA-N
MW674.83 g/mol
LogP11.04
Rot. Bonds4

About 2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione

2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione (PubChem CID 138500467) has the molecular formula C46H30N2O2S and a molecular weight of 674.83 g/mol. Its IUPAC name is 2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione
PubChem CID138500467
Molecular FormulaC46H30N2O2S
Molecular Weight674.83 g/mol
Exact Mass674.20
IUPAC Name2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4cccnc42)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cc1
InChIInChI=1S/C46H30N2O2S/c1-27-13-17-29(18-14-27)48(30-19-15-28(2)16-20-30)31-21-22-37-40(24-31)46(39-12-6-5-8-33(39)36-11-7-23-47-45(36)46)41-26-32(51-44(37)41)25-38-42(49)34-9-3-4-10-35(34)43(38)50/h3-26H,1-2H3
InChIKeyIHDTZOLSTNTWEX-UHFFFAOYSA-N
XLogP11.04
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 511.04
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-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione (CID 138500467) is 2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4cccnc42)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)cc1.
What is the InChIKey of 2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione?
The InChIKey is IHDTZOLSTNTWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O2S/c1-27-13-17-29(18-14-27)48(30-19-15-28(2)16-20-30)31-21-22-37-40(24-31)46(39-12-6-5-8-33(39)36-11-7-23-47-45(36)46)41-26-32(51-44(37)41)25-38-42(49)34-9-3-4-10-35(34)43(38)50/h3-26H,1-2H3.
What are the key properties of 2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione?
2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione has a molecular weight of 674.83 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methyl-N-(4-methylphenyl)anilino)spiro[indeno[1,2-b]thiophene-4,9'-indeno[2,1-b]pyridine]-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138500467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).