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

C46H43N3O4S2 — CID 90890940

IUPAC7-(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
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc3c(s2)c2sc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc2n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C46H43N3O4S2/c1-46(2,3)30-8-10-35(11-9-30)49-40-28-42(47(31-12-20-36(50-4)21-13-31)32-14-22-37(51-5)23-15-32)54-44(40)45-41(49)29-43(55-45)48(33-16-24-38(52-6)25-17-33)34-18-26-39(53-7)27-19-34/h8-29H,1-7H3
InChIKeyCUJSPPXWYGYQNR-UHFFFAOYSA-N
MW766.00 g/mol
LogP13.18
Rot. Bonds11

About 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

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 (PubChem CID 90890940) has the molecular formula C46H43N3O4S2 and a molecular weight of 766.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID90890940
Molecular FormulaC46H43N3O4S2
Molecular Weight766.00 g/mol
Exact Mass765.27
IUPAC Name7-(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
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc3c(s2)c2sc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc2n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C46H43N3O4S2/c1-46(2,3)30-8-10-35(11-9-30)49-40-28-42(47(31-12-20-36(50-4)21-13-31)32-14-22-37(51-5)23-15-32)54-44(40)45-41(49)29-43(55-45)48(33-16-24-38(52-6)25-17-33)34-18-26-39(53-7)27-19-34/h8-29H,1-7H3
InChIKeyCUJSPPXWYGYQNR-UHFFFAOYSA-N
XLogP13.18
TPSA48.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.00
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
3,19-Bis(4-methoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 71483481
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
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
6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 139594029
3-(6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-cyanoacrylic acid
CID 139594031
2-[1-[4-[3-(1,3-Benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]phenyl]-2-phenylindol-3-yl]-1,3-benzothiazole
CID 21301869
2-[2-[4-(2,5-Dimethylpyrrol-1-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
CID 21301872
2-[1-(4-Methoxyphenyl)-2-[9-(4-methoxyphenyl)carbazol-3-yl]indol-3-yl]-1,3-benzothiazole
CID 21301876
2-[2-[4-(3,6-Ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
CID 21301882
13,26-Bis(4-hexoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
CID 58339968
2-[1-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)-2-phenyl-3H-indol-1-ium-3-yl]indol-3-yl]-1,3-benzothiazole
CID 60062814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N(c2ccc(OC)cc2)c2cc3c(s2)c2sc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc2n3-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is CUJSPPXWYGYQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43N3O4S2/c1-46(2,3)30-8-10-35(11-9-30)49-40-28-42(47(31-12-20-36(50-4)21-13-31)32-14-22-37(51-5)23-15-32)54-44(40)45-41(49)29-43(55-45)48(33-16-24-38(52-6)25-17-33)34-18-26-39(53-7)27-19-34/h8-29H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 766.00 g/mol, XLogP of 13.18, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90890940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).