2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione

C39H28N2O2S — CID 138500724

IUPAC2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
SMILESCc1ccc(N(c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C39H28N2O2S/c1-23-12-15-26(16-13-23)41(27-17-14-24-8-4-5-9-25(24)18-27)28-19-33-35(40-22-28)38-34(39(33,2)3)21-29(44-38)20-32-36(42)30-10-6-7-11-31(30)37(32)43/h4-22H,1-3H3
InChIKeyIEEYNBUOOALKKZ-UHFFFAOYSA-N
MW588.73 g/mol
LogP9.84
Rot. Bonds4

About 2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione

2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione (PubChem CID 138500724) has the molecular formula C39H28N2O2S and a molecular weight of 588.73 g/mol. Its IUPAC name is 2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
PubChem CID138500724
Molecular FormulaC39H28N2O2S
Molecular Weight588.73 g/mol
Exact Mass588.19
IUPAC Name2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
SMILESCc1ccc(N(c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C39H28N2O2S/c1-23-12-15-26(16-13-23)41(27-17-14-24-8-4-5-9-25(24)18-27)28-19-33-35(40-22-28)38-34(39(33,2)3)21-29(44-38)20-32-36(42)30-10-6-7-11-31(30)37(32)43/h4-22H,1-3H3
InChIKeyIEEYNBUOOALKKZ-UHFFFAOYSA-N
XLogP9.84
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.73
LogP ≤ 59.84
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-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione (CID 138500724) is 2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione is Cc1ccc(N(c2cnc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5ccccc5C4=O)sc2-3)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
The InChIKey is IEEYNBUOOALKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O2S/c1-23-12-15-26(16-13-23)41(27-17-14-24-8-4-5-9-25(24)18-27)28-19-33-35(40-22-28)38-34(39(33,2)3)21-29(44-38)20-32-36(42)30-10-6-7-11-31(30)37(32)43/h4-22H,1-3H3.
What are the key properties of 2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione has a molecular weight of 588.73 g/mol, XLogP of 9.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138500724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).