8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene

C48H54N2S2 — CID 58411094

IUPAC8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
SMILESCCCCCCCCc1ccc(-c2cc3ccc4c5ccc6c(ccc7cc(-c8ccc(CCCCCCCC)s8)n(C)c76)c5ccc4c3n2C)s1
InChIInChI=1S/C48H54N2S2/c1-5-7-9-11-13-15-17-35-21-29-45(51-35)43-31-33-19-23-39-37-26-28-42-40(38(37)25-27-41(39)47(33)49(43)3)24-20-34-32-44(50(4)48(34)42)46-30-22-36(52-46)18-16-14-12-10-8-6-2/h19-32H,5-18H2,1-4H3
InChIKeyRSAHYHMKVYOXID-UHFFFAOYSA-N
MW723.11 g/mol
LogP15.39
Rot. Bonds16

About 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene

8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene (PubChem CID 58411094) has the molecular formula C48H54N2S2 and a molecular weight of 723.11 g/mol. Its IUPAC name is 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene.

Molecular Properties

Compound Name8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
PubChem CID58411094
Molecular FormulaC48H54N2S2
Molecular Weight723.11 g/mol
Exact Mass722.37
IUPAC Name8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
SMILESCCCCCCCCc1ccc(-c2cc3ccc4c5ccc6c(ccc7cc(-c8ccc(CCCCCCCC)s8)n(C)c76)c5ccc4c3n2C)s1
InChIInChI=1S/C48H54N2S2/c1-5-7-9-11-13-15-17-35-21-29-45(51-35)43-31-33-19-23-39-37-26-28-42-40(38(37)25-27-41(39)47(33)49(43)3)24-20-34-32-44(50(4)48(34)42)46-30-22-36(52-46)18-16-14-12-10-8-6-2/h19-32H,5-18H2,1-4H3
InChIKeyRSAHYHMKVYOXID-UHFFFAOYSA-N
XLogP15.39
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.11
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene with MolForge

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Related Compounds

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CID 24746397
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 101482940
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-diheptylthiophene
CID 607114
8,20-dimethyl-7-undecyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58411709
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
2-hexyl-5-[12-(5-hexylthiophen-2-yl)-4-pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaenyl]thiophene
CID 102189823
2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-benzothiophene
CID 71418336

Frequently Asked Questions

What is the IUPAC name of 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
The IUPAC name of 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene (CID 58411094) is 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene.
What is the SMILES notation for 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
The canonical SMILES for 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene is CCCCCCCCc1ccc(-c2cc3ccc4c5ccc6c(ccc7cc(-c8ccc(CCCCCCCC)s8)n(C)c76)c5ccc4c3n2C)s1.
What is the InChIKey of 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
The InChIKey is RSAHYHMKVYOXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N2S2/c1-5-7-9-11-13-15-17-35-21-29-45(51-35)43-31-33-19-23-39-37-26-28-42-40(38(37)25-27-41(39)47(33)49(43)3)24-20-34-32-44(50(4)48(34)42)46-30-22-36(52-46)18-16-14-12-10-8-6-2/h19-32H,5-18H2,1-4H3.
What are the key properties of 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene?
8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene has a molecular weight of 723.11 g/mol, XLogP of 15.39, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,20-dimethyl-7,19-bis(5-octylthiophen-2-yl)-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene is sourced from PubChem (CID 58411094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).