7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine

C40H39N3O4S2 — CID 90966685

IUPAC7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc3c(s2)c2sc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc2n3C(C)(C)C)cc1
InChIInChI=1S/C40H39N3O4S2/c1-40(2,3)43-34-24-36(41(26-8-16-30(44-4)17-9-26)27-10-18-31(45-5)19-11-27)48-38(34)39-35(43)25-37(49-39)42(28-12-20-32(46-6)21-13-28)29-14-22-33(47-7)23-15-29/h8-25H,1-7H3
InChIKeyOIFDAVSFISYRDU-UHFFFAOYSA-N
MW689.90 g/mol
LogP11.65
Rot. Bonds10

About 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine

7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine (PubChem CID 90966685) has the molecular formula C40H39N3O4S2 and a molecular weight of 689.90 g/mol. Its IUPAC name is 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine.

Molecular Properties

Compound Name7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
PubChem CID90966685
Molecular FormulaC40H39N3O4S2
Molecular Weight689.90 g/mol
Exact Mass689.24
IUPAC Name7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc3c(s2)c2sc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc2n3C(C)(C)C)cc1
InChIInChI=1S/C40H39N3O4S2/c1-40(2,3)43-34-24-36(41(26-8-16-30(44-4)17-9-26)27-10-18-31(45-5)19-11-27)48-38(34)39-35(43)25-37(49-39)42(28-12-20-32(46-6)21-13-28)29-14-22-33(47-7)23-15-29/h8-25H,1-7H3
InChIKeyOIFDAVSFISYRDU-UHFFFAOYSA-N
XLogP11.65
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 178132393
7-(4-tert-butylphenyl)-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
CID 90890940
N,N'-di(p-anisyl)bis(thienopyrrolo)thiophene
CID 101583428
4,5,9,10-Tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102298180
(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
CID 67962210
4-[5-[7-(5-hexylthiophen-2-yl)-10-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 141754572
4-[5-[10-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 141754573
4-[5-[10-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 141754575
4-[5-[7-(7-ethylundecyl)-10-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-3-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 141754576
4,10-Dibromo-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 178132392
7-(4-Hexoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102134746
9H-9-(4-Methoxyphenyl)-benzo[4,5]thieno[3,2-b]thieno[3,4-d]pyrrole
CID 122365370

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine?
The IUPAC name of 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine (CID 90966685) is 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine.
What is the SMILES notation for 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine?
The canonical SMILES for 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine is COc1ccc(N(c2ccc(OC)cc2)c2cc3c(s2)c2sc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc2n3C(C)(C)C)cc1.
What is the InChIKey of 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine?
The InChIKey is OIFDAVSFISYRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O4S2/c1-40(2,3)43-34-24-36(41(26-8-16-30(44-4)17-9-26)27-10-18-31(45-5)19-11-27)48-38(34)39-35(43)25-37(49-39)42(28-12-20-32(46-6)21-13-28)29-14-22-33(47-7)23-15-29/h8-25H,1-7H3.
What are the key properties of 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine?
7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine has a molecular weight of 689.90 g/mol, XLogP of 11.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine is sourced from PubChem (CID 90966685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).