2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C45H41N3O2S — CID 138500691

IUPAC2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[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)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1
InChIInChI=1S/C45H41N3O2S/c1-43(2,3)28-13-17-30(18-14-28)48(31-19-15-29(16-20-31)44(4,5)6)37-25-46-38-41-36(45(7,8)42(38)47-37)24-32(51-41)23-35-39(49)33-21-26-11-9-10-12-27(26)22-34(33)40(35)50/h9-25H,1-8H3
InChIKeyFSPRILOPLCGSNR-UHFFFAOYSA-N
MW687.91 g/mol
LogP11.52
Rot. Bonds4

About 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[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-9,12-diazatricyclo[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 138500691) has the molecular formula C45H41N3O2S and a molecular weight of 687.91 g/mol. Its IUPAC name is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[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-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID138500691
Molecular FormulaC45H41N3O2S
Molecular Weight687.91 g/mol
Exact Mass687.29
IUPAC Name2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[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)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1
InChIInChI=1S/C45H41N3O2S/c1-43(2,3)28-13-17-30(18-14-28)48(31-19-15-29(16-20-31)44(4,5)6)37-25-46-38-41-36(45(7,8)42(38)47-37)24-32(51-41)23-35-39(49)33-21-26-11-9-10-12-27(26)22-34(33)40(35)50/h9-25H,1-8H3
InChIKeyFSPRILOPLCGSNR-UHFFFAOYSA-N
XLogP11.52
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-9,12-diazatricyclo[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-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 138500691) is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[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-9,12-diazatricyclo[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-9,12-diazatricyclo[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)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)sc2-3)cc1.
What is the InChIKey of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[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 FSPRILOPLCGSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N3O2S/c1-43(2,3)28-13-17-30(18-14-28)48(31-19-15-29(16-20-31)44(4,5)6)37-25-46-38-41-36(45(7,8)42(38)47-37)24-32(51-41)23-35-39(49)33-21-26-11-9-10-12-27(26)22-34(33)40(35)50/h9-25H,1-8H3.
What are the key properties of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[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-9,12-diazatricyclo[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 687.91 g/mol, XLogP of 11.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-9,12-diazatricyclo[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 138500691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).