2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione

C46H38N2O2S2 — CID 138551595

IUPAC2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCc1cc2c(cn1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-c3cc4sc(C=C5C(=O)c6ccccc6C5=O)cc4s3)c3cccc-2c13
InChIInChI=1S/C46H38N2O2S2/c1-25-17-35-32-14-10-13-31-30(39-23-41-40(52-39)22-29(51-41)21-36-43(49)33-11-8-9-12-34(33)44(36)50)15-16-37(42(31)32)48(38(35)24-47-25)28-19-26(45(2,3)4)18-27(20-28)46(5,6)7/h8-24H,1-7H3
InChIKeyBNVRVEPMVUAXPG-UHFFFAOYSA-N
MW714.96 g/mol
LogP12.99
Rot. Bonds3

About 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione

2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 138551595) has the molecular formula C46H38N2O2S2 and a molecular weight of 714.96 g/mol. Its IUPAC name is 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
PubChem CID138551595
Molecular FormulaC46H38N2O2S2
Molecular Weight714.96 g/mol
Exact Mass714.24
IUPAC Name2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
SMILESCc1cc2c(cn1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-c3cc4sc(C=C5C(=O)c6ccccc6C5=O)cc4s3)c3cccc-2c13
InChIInChI=1S/C46H38N2O2S2/c1-25-17-35-32-14-10-13-31-30(39-23-41-40(52-39)22-29(51-41)21-36-43(49)33-11-8-9-12-34(33)44(36)50)15-16-37(42(31)32)48(38(35)24-47-25)28-19-26(45(2,3)4)18-27(20-28)46(5,6)7/h8-24H,1-7H3
InChIKeyBNVRVEPMVUAXPG-UHFFFAOYSA-N
XLogP12.99
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 512.99
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'}

Analyze 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione (CID 138551595) is 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione is Cc1cc2c(cn1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-c3cc4sc(C=C5C(=O)c6ccccc6C5=O)cc4s3)c3cccc-2c13.
What is the InChIKey of 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?
The InChIKey is BNVRVEPMVUAXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O2S2/c1-25-17-35-32-14-10-13-31-30(39-23-41-40(52-39)22-29(51-41)21-36-43(49)33-11-8-9-12-34(33)44(36)50)15-16-37(42(31)32)48(38(35)24-47-25)28-19-26(45(2,3)4)18-27(20-28)46(5,6)7/h8-24H,1-7H3.
What are the key properties of 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?
2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 714.96 g/mol, XLogP of 12.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[8-(3,5-ditert-butylphenyl)-4-methyl-5,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]thieno[3,2-b]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138551595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).