5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine

C37H29NS6 — CID 143844034

IUPAC5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(C)C)-c3sc(-c4ccc(-c6ccc(N)s6)s4)cc3C5(C)C)s2)s1
InChIInChI=1S/C37H29NS6/c1-18-6-7-25(39-18)26-8-10-29(40-26)31-16-23-34(43-31)19-14-22-20(15-21(19)36(23,2)3)35-24(37(22,4)5)17-32(44-35)30-11-9-27(41-30)28-12-13-33(38)42-28/h6-17H,38H2,1-5H3
InChIKeyBLQFLPMKOSYEJP-UHFFFAOYSA-N
MW680.05 g/mol
LogP13.23
Rot. Bonds4

About 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine

5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine (PubChem CID 143844034) has the molecular formula C37H29NS6 and a molecular weight of 680.05 g/mol. Its IUPAC name is 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine.

Molecular Properties

Compound Name5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine
PubChem CID143844034
Molecular FormulaC37H29NS6
Molecular Weight680.05 g/mol
Exact Mass679.06
IUPAC Name5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine
SMILESCc1ccc(-c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(C)C)-c3sc(-c4ccc(-c6ccc(N)s6)s4)cc3C5(C)C)s2)s1
InChIInChI=1S/C37H29NS6/c1-18-6-7-25(39-18)26-8-10-29(40-26)31-16-23-34(43-31)19-14-22-20(15-21(19)36(23,2)3)35-24(37(22,4)5)17-32(44-35)30-11-9-27(41-30)28-12-13-33(38)42-28/h6-17H,38H2,1-5H3
InChIKeyBLQFLPMKOSYEJP-UHFFFAOYSA-N
XLogP13.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.05
LogP ≤ 513.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine with MolForge

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Related Compounds

6,15-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-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 58224324
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014682
9,9,18,18-tetrafluoro-2,11-dimethyl-6,15-bis[5-(5-methylthiophen-2-yl)thiophen-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 58224403
2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione
CID 118422573
4,7-dimethyl-2,1,3-benzothiadiazole;6,9,9,15,18,18-hexamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
CID 159485751
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene;ethane
CID 161142248
5-[5-[9,9-dimethyl-7-[2-(7,9,9-trimethylfluoren-2-yl)thieno[3,2-b]thiophen-5-yl]fluoren-2-yl]thiophen-2-yl]-2,3-dimethyl-7-(5-methylthiophen-2-yl)thieno[3,4-b]pyrazine
CID 71182218
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
N-[5-[15-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164964612
2-(7,9,9-trimethylfluoren-2-yl)-5-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]thiophene
CID 59167067
7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 144714716
2-(5-methylthiophen-2-yl)aniline
CID 13413493

Frequently Asked Questions

What is the IUPAC name of 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine?
The IUPAC name of 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine (CID 143844034) is 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine.
What is the SMILES notation for 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine?
The canonical SMILES for 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine is Cc1ccc(-c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(C)C)-c3sc(-c4ccc(-c6ccc(N)s6)s4)cc3C5(C)C)s2)s1.
What is the InChIKey of 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine?
The InChIKey is BLQFLPMKOSYEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29NS6/c1-18-6-7-25(39-18)26-8-10-29(40-26)31-16-23-34(43-31)19-14-22-20(15-21(19)36(23,2)3)35-24(37(22,4)5)17-32(44-35)30-11-9-27(41-30)28-12-13-33(38)42-28/h6-17H,38H2,1-5H3.
What are the key properties of 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine?
5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine has a molecular weight of 680.05 g/mol, XLogP of 13.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine is sourced from PubChem (CID 143844034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).