2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C46H42N2O2S — CID 138500439

IUPAC2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(cn2)-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc2C3(C)C)cc1
InChIInChI=1S/C46H42N2O2S/c1-44(2,3)29-13-17-31(18-14-29)48(32-19-15-30(16-20-32)45(4,5)6)40-25-38-37(26-47-40)43-39(46(38,7)8)24-33(51-43)23-36-41(49)34-21-27-11-9-10-12-28(27)22-35(34)42(36)50/h9-26H,1-8H3
InChIKeyXGHJWUYXKZUDMZ-UHFFFAOYSA-N
MW686.92 g/mol
LogP12.13
Rot. Bonds4

About 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 138500439) has the molecular formula C46H42N2O2S and a molecular weight of 686.92 g/mol. Its IUPAC name is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID138500439
Molecular FormulaC46H42N2O2S
Molecular Weight686.92 g/mol
Exact Mass686.30
IUPAC Name2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(cn2)-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc2C3(C)C)cc1
InChIInChI=1S/C46H42N2O2S/c1-44(2,3)29-13-17-31(18-14-29)48(32-19-15-30(16-20-32)45(4,5)6)40-25-38-37(26-47-40)43-39(46(38,7)8)24-33(51-43)23-36-41(49)34-21-27-11-9-10-12-28(27)22-35(34)42(36)50/h9-26H,1-8H3
InChIKeyXGHJWUYXKZUDMZ-UHFFFAOYSA-N
XLogP12.13
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 512.13
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-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 138500439) is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(cn2)-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc2C3(C)C)cc1.
What is the InChIKey of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is XGHJWUYXKZUDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2O2S/c1-44(2,3)29-13-17-31(18-14-29)48(32-19-15-30(16-20-32)45(4,5)6)40-25-38-37(26-47-40)43-39(46(38,7)8)24-33(51-43)23-36-41(49)34-21-27-11-9-10-12-28(27)22-35(34)42(36)50/h9-26H,1-8H3.
What are the key properties of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 686.92 g/mol, XLogP of 12.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 138500439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).