7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

C46H49NOS2 — CID 135242739

IUPAC7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCc1ccc(-c2ccc3[nH]c4c(ccc5c4ccc4c6cc(-c7ccc(CCCCCCCC)s7)ccc6oc45)c3c2)s1
InChIInChI=1S/C46H49NOS2/c1-3-5-7-9-11-13-15-33-19-27-43(49-33)31-17-25-41-39(29-31)36-22-23-37-35(45(36)47-41)21-24-38-40-30-32(18-26-42(40)48-46(37)38)44-28-20-34(50-44)16-14-12-10-8-6-4-2/h17-30,47H,3-16H2,1-2H3
InChIKeyDWFARTIBGNBSRL-UHFFFAOYSA-N
MW696.04 g/mol
LogP15.64
Rot. Bonds16

About 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene

7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (PubChem CID 135242739) has the molecular formula C46H49NOS2 and a molecular weight of 696.04 g/mol. Its IUPAC name is 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.

Molecular Properties

Compound Name7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
PubChem CID135242739
Molecular FormulaC46H49NOS2
Molecular Weight696.04 g/mol
Exact Mass695.33
IUPAC Name7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
SMILESCCCCCCCCc1ccc(-c2ccc3[nH]c4c(ccc5c4ccc4c6cc(-c7ccc(CCCCCCCC)s7)ccc6oc45)c3c2)s1
InChIInChI=1S/C46H49NOS2/c1-3-5-7-9-11-13-15-33-19-27-43(49-33)31-17-25-41-39(29-31)36-22-23-37-35(45(36)47-41)21-24-38-40-30-32(18-26-42(40)48-46(37)38)44-28-20-34(50-44)16-14-12-10-8-6-4-2/h17-30,47H,3-16H2,1-2H3
InChIKeyDWFARTIBGNBSRL-UHFFFAOYSA-N
XLogP15.64
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.04
LogP ≤ 515.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene with MolForge

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Related Compounds

19-(5-decan-2-ylthiophen-2-yl)-7-(5-nonan-2-ylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723642
5,17-bis(5-octylthiophen-2-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 118288601
6,17-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285666
7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149902
7,16-bis(4-octylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285675
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 87430751
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049074
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
7-methyl-19-octyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135243440
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963

Frequently Asked Questions

What is the IUPAC name of 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The IUPAC name of 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene (CID 135242739) is 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene.
What is the SMILES notation for 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The canonical SMILES for 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is CCCCCCCCc1ccc(-c2ccc3[nH]c4c(ccc5c4ccc4c6cc(-c7ccc(CCCCCCCC)s7)ccc6oc45)c3c2)s1.
What is the InChIKey of 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
The InChIKey is DWFARTIBGNBSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49NOS2/c1-3-5-7-9-11-13-15-33-19-27-43(49-33)31-17-25-41-39(29-31)36-22-23-37-35(45(36)47-41)21-24-38-40-30-32(18-26-42(40)48-46(37)38)44-28-20-34(50-44)16-14-12-10-8-6-4-2/h17-30,47H,3-16H2,1-2H3.
What are the key properties of 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene?
7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene has a molecular weight of 696.04 g/mol, XLogP of 15.64, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,19-bis(5-octylthiophen-2-yl)-3-oxa-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene is sourced from PubChem (CID 135242739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).