4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene

C48H60N2S4 — CID 102291101

IUPAC4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3c4cc(-c5ccc(CCCCCCCCCCCC)s5)sc4c4nc5ccccc5nc4c3s2)s1
InChIInChI=1S/C48H60N2S4/c1-3-5-7-9-11-13-15-17-19-21-25-35-29-31-41(51-35)43-33-37-38-34-44(42-32-30-36(52-42)26-22-20-18-16-14-12-10-8-6-4-2)54-48(38)46-45(47(37)53-43)49-39-27-23-24-28-40(39)50-46/h23-24,27-34H,3-22,25-26H2,1-2H3
InChIKeyZICVMRVPHKEWBE-UHFFFAOYSA-N
MW793.29 g/mol
LogP17.60
Rot. Bonds24

About 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene

4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene (PubChem CID 102291101) has the molecular formula C48H60N2S4 and a molecular weight of 793.29 g/mol. Its IUPAC name is 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene.

Molecular Properties

Compound Name4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene
PubChem CID102291101
Molecular FormulaC48H60N2S4
Molecular Weight793.29 g/mol
Exact Mass792.36
IUPAC Name4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene
SMILESCCCCCCCCCCCCc1ccc(-c2cc3c4cc(-c5ccc(CCCCCCCCCCCC)s5)sc4c4nc5ccccc5nc4c3s2)s1
InChIInChI=1S/C48H60N2S4/c1-3-5-7-9-11-13-15-17-19-21-25-35-29-31-41(51-35)43-33-37-38-34-44(42-32-30-36(52-42)26-22-20-18-16-14-12-10-8-6-4-2)54-48(38)46-45(47(37)53-43)49-39-27-23-24-28-40(39)50-46/h23-24,27-34H,3-22,25-26H2,1-2H3
InChIKeyZICVMRVPHKEWBE-UHFFFAOYSA-N
XLogP17.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.29
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene with MolForge

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Related Compounds

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-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
6-(5-dodecylthiophen-2-yl)-5,9-dithiapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1(20),2,4(8),6,10,12,14,16,18-nonaene
CID 122204756
2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-benzothiophene
CID 71418336
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CID 101482940
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
2-(5-tridecylthiophen-2-yl)pyridine
CID 24787944
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
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-diheptylthiophene
CID 607114
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene?
The IUPAC name of 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene (CID 102291101) is 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene.
What is the SMILES notation for 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene?
The canonical SMILES for 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene is CCCCCCCCCCCCc1ccc(-c2cc3c4cc(-c5ccc(CCCCCCCCCCCC)s5)sc4c4nc5ccccc5nc4c3s2)s1.
What is the InChIKey of 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene?
The InChIKey is ZICVMRVPHKEWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N2S4/c1-3-5-7-9-11-13-15-17-19-21-25-35-29-31-41(51-35)43-33-37-38-34-44(42-32-30-36(52-42)26-22-20-18-16-14-12-10-8-6-4-2)54-48(38)46-45(47(37)53-43)49-39-27-23-24-28-40(39)50-46/h23-24,27-34H,3-22,25-26H2,1-2H3.
What are the key properties of 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene?
4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene has a molecular weight of 793.29 g/mol, XLogP of 17.60, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene is sourced from PubChem (CID 102291101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).