2-[[7,7-dimethyl-10-(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

C38H26N2O2S — CID 138500623

IUPAC2-[[7,7-dimethyl-10-(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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4ccccc4c3)cnc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C38H26N2O2S/c1-38(2)32-19-27(40(25-12-4-3-5-13-25)26-17-16-23-10-6-7-11-24(23)18-26)22-39-34(32)37-33(38)21-28(43-37)20-31-35(41)29-14-8-9-15-30(29)36(31)42/h3-22H,1-2H3
InChIKeyPLHVMXCJROIUHA-UHFFFAOYSA-N
MW574.71 g/mol
LogP9.53
Rot. Bonds4

About 2-[[7,7-dimethyl-10-(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-(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 138500623) has the molecular formula C38H26N2O2S and a molecular weight of 574.71 g/mol. Its IUPAC name is 2-[[7,7-dimethyl-10-(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-(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 CID138500623
Molecular FormulaC38H26N2O2S
Molecular Weight574.71 g/mol
Exact Mass574.17
IUPAC Name2-[[7,7-dimethyl-10-(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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4ccccc4c3)cnc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C38H26N2O2S/c1-38(2)32-19-27(40(25-12-4-3-5-13-25)26-17-16-23-10-6-7-11-24(23)18-26)22-39-34(32)37-33(38)21-28(43-37)20-31-35(41)29-14-8-9-15-30(29)36(31)42/h3-22H,1-2H3
InChIKeyPLHVMXCJROIUHA-UHFFFAOYSA-N
XLogP9.53
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 59.53
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-(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-(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 138500623) is 2-[[7,7-dimethyl-10-(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-(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-(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 CC1(C)c2cc(N(c3ccccc3)c3ccc4ccccc4c3)cnc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-[[7,7-dimethyl-10-(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 PLHVMXCJROIUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N2O2S/c1-38(2)32-19-27(40(25-12-4-3-5-13-25)26-17-16-23-10-6-7-11-24(23)18-26)22-39-34(32)37-33(38)21-28(43-37)20-31-35(41)29-14-8-9-15-30(29)36(31)42/h3-22H,1-2H3.
What are the key properties of 2-[[7,7-dimethyl-10-(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-(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 574.71 g/mol, XLogP of 9.53, 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-(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 138500623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).