3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine

C59H56N2S4 — CID 123741450

IUPAC3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(-c5cc6sc(C(C)(C)C(C)(C)N)cc6s5)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C(C)(C)N)sc2-4)cc1
InChIInChI=1S/C59H56N2S4/c1-33-11-19-37(20-12-33)58(38-21-13-34(2)14-22-38)43-28-42-44(27-41(43)53-45(58)29-47(64-53)48-31-49-50(62-48)32-51(63-49)55(5,6)57(9,10)61)59(39-23-15-35(3)16-24-39,40-25-17-36(4)18-26-40)46-30-52(56(7,8)60)65-54(42)46/h11-32H,60-61H2,1-10H3
InChIKeyGJLHTRGOXQQVJM-UHFFFAOYSA-N
MW921.38 g/mol
LogP15.92
Rot. Bonds8

About 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine

3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine (PubChem CID 123741450) has the molecular formula C59H56N2S4 and a molecular weight of 921.38 g/mol. Its IUPAC name is 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine
PubChem CID123741450
Molecular FormulaC59H56N2S4
Molecular Weight921.38 g/mol
Exact Mass920.33
IUPAC Name3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(-c5cc6sc(C(C)(C)C(C)(C)N)cc6s5)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C(C)(C)N)sc2-4)cc1
InChIInChI=1S/C59H56N2S4/c1-33-11-19-37(20-12-33)58(38-21-13-34(2)14-22-38)43-28-42-44(27-41(43)53-45(58)29-47(64-53)48-31-49-50(62-48)32-51(63-49)55(5,6)57(9,10)61)59(39-23-15-35(3)16-24-39,40-25-17-36(4)18-26-40)46-30-52(56(7,8)60)65-54(42)46/h11-32H,60-61H2,1-10H3
InChIKeyGJLHTRGOXQQVJM-UHFFFAOYSA-N
XLogP15.92
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.38
LogP ≤ 515.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine with MolForge

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Related Compounds

6-tert-butyl-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 123754802
2-[9,9-bis(4-methylphenyl)fluoren-2-yl]-4,4-bis(4-methylphenyl)indeno[1,2-b]thiophene
CID 102297463
6,15-dimethyl-9,9,18,18-tetraphenyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 145023009
9,9,13,13-tetrakis(4-methylphenyl)-5,17-dithiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 59383245
bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;6-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 90762513
16,16,32,32-tetramethyl-7,7,23,23-tetrakis(4-methylphenyl)-11,27-dithianonacyclo[17.13.0.03,17.04,15.06,13.08,12.020,31.022,29.024,28]dotriaconta-1(19),2,4,6(13),8(12),9,14,17,20,22(29),24(28),25,30-tridecaene
CID 118501407
9,9,18,18-tetrafluoro-6,15-bis(5-methyl-1-benzothiophen-2-yl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58224250
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098
6,6,12,12-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101421308
9,9,18,18-tetrakis(4-hexylphenyl)-6,15-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 59383242
2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102177877
6,17-dibromo-3,3,14,14-tetrakis(4-methylphenyl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene
CID 118516625

Frequently Asked Questions

What is the IUPAC name of 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine?
The IUPAC name of 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine (CID 123741450) is 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine.
What is the SMILES notation for 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine?
The canonical SMILES for 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(-c5cc6sc(C(C)(C)C(C)(C)N)cc6s5)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C(C)(C)N)sc2-4)cc1.
What is the InChIKey of 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine?
The InChIKey is GJLHTRGOXQQVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56N2S4/c1-33-11-19-37(20-12-33)58(38-21-13-34(2)14-22-38)43-28-42-44(27-41(43)53-45(58)29-47(64-53)48-31-49-50(62-48)32-51(63-49)55(5,6)57(9,10)61)59(39-23-15-35(3)16-24-39,40-25-17-36(4)18-26-40)46-30-52(56(7,8)60)65-54(42)46/h11-32H,60-61H2,1-10H3.
What are the key properties of 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine?
3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine has a molecular weight of 921.38 g/mol, XLogP of 15.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[15-(2-aminopropan-2-yl)-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]thieno[3,2-b]thiophen-5-yl]-2,3-dimethylbutan-2-amine is sourced from PubChem (CID 123741450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).