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

C49H55NOS2 — CID 144723642

IUPAC19-(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
SMILESCCCCCCCCC(C)c1ccc(-c2ccc3[nH]c4c(ccc5c4ccc4c6cc(-c7ccc(C(C)CCCCCCC)s7)ccc6oc45)c3c2)s1
InChIInChI=1S/C49H55NOS2/c1-5-7-9-11-13-15-17-33(4)44-26-28-46(52-44)34-18-24-42-40(30-34)37-21-22-38-36(48(37)50-42)20-23-39-41-31-35(19-25-43(41)51-49(38)39)47-29-27-45(53-47)32(3)16-14-12-10-8-6-2/h18-33,50H,5-17H2,1-4H3
InChIKeyKQPPDYRIBQLGAJ-UHFFFAOYSA-N
MW738.12 g/mol
LogP17.15
Rot. Bonds17

About 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

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 (PubChem CID 144723642) has the molecular formula C49H55NOS2 and a molecular weight of 738.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-(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
PubChem CID144723642
Molecular FormulaC49H55NOS2
Molecular Weight738.12 g/mol
Exact Mass737.37
IUPAC Name19-(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
SMILESCCCCCCCCC(C)c1ccc(-c2ccc3[nH]c4c(ccc5c4ccc4c6cc(-c7ccc(C(C)CCCCCCC)s7)ccc6oc45)c3c2)s1
InChIInChI=1S/C49H55NOS2/c1-5-7-9-11-13-15-17-33(4)44-26-28-46(52-44)34-18-24-42-40(30-34)37-21-22-38-36(48(37)50-42)20-23-39-41-31-35(19-25-43(41)51-49(38)39)47-29-27-45(53-47)32(3)16-14-12-10-8-6-2/h18-33,50H,5-17H2,1-4H3
InChIKeyKQPPDYRIBQLGAJ-UHFFFAOYSA-N
XLogP17.15
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.12
LogP ≤ 517.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene
CID 123248054
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
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
7,19-diphenyl-3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17(22),18,20-undecaene
CID 118545773
2-[6-(5-iodothiophen-2-yl)thieno[3,2-f][1]benzothiol-2-yl]-6-(5-nonan-2-ylthiophen-2-yl)thieno[3,2-f][1]benzothiole
CID 145031010
7,19-bis(octylsulfanyl)-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 135242826
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-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
1-undecan-2-yl-9H-carbazole
CID 173176720
1-(5-methylthiophen-2-yl)octan-1-amine
CID 43125261

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(C)c1ccc(-c2ccc3[nH]c4c(ccc5c4ccc4c6cc(-c7ccc(C(C)CCCCCCC)s7)ccc6oc45)c3c2)s1.
What is the InChIKey of 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?
The InChIKey is KQPPDYRIBQLGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55NOS2/c1-5-7-9-11-13-15-17-33(4)44-26-28-46(52-44)34-18-24-42-40(30-34)37-21-22-38-36(48(37)50-42)20-23-39-41-31-35(19-25-43(41)51-49(38)39)47-29-27-45(53-47)32(3)16-14-12-10-8-6-2/h18-33,50H,5-17H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 738.12 g/mol, XLogP of 17.15, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144723642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).