3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole

C54H64F2N2S4 — CID 139049060

IUPAC3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
SMILESCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCCCCC)n4CCCCCC)s2)s1
InChIInChI=1S/C54H64F2N2S4/c1-5-9-13-17-21-37-23-25-49(59-37)51-29-27-47(61-51)39-35-45-41(33-43(39)55)53-54(57(45)31-19-15-11-7-3)42-34-44(56)40(36-46(42)58(53)32-20-16-12-8-4)48-28-30-52(62-48)50-26-24-38(60-50)22-18-14-10-6-2/h23-30,33-36H,5-22,31-32H2,1-4H3
InChIKeyLZRAZBVTWKYXCF-UHFFFAOYSA-N
MW907.38 g/mol
LogP19.35
Rot. Bonds24

About 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole

3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (PubChem CID 139049060) has the molecular formula C54H64F2N2S4 and a molecular weight of 907.38 g/mol. Its IUPAC name is 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.

Molecular Properties

Compound Name3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
PubChem CID139049060
Molecular FormulaC54H64F2N2S4
Molecular Weight907.38 g/mol
Exact Mass906.39
IUPAC Name3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole
SMILESCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCCCCC)n4CCCCCC)s2)s1
InChIInChI=1S/C54H64F2N2S4/c1-5-9-13-17-21-37-23-25-49(59-37)51-29-27-47(61-51)39-35-45-41(33-43(39)55)53-54(57(45)31-19-15-11-7-3)42-34-44(56)40(36-46(42)58(53)32-20-16-12-8-4)48-28-30-52(62-48)50-26-24-38(60-50)22-18-14-10-6-2/h23-30,33-36H,5-22,31-32H2,1-4H3
InChIKeyLZRAZBVTWKYXCF-UHFFFAOYSA-N
XLogP19.35
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.38
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?
The IUPAC name of 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole (CID 139049060) is 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole.
What is the SMILES notation for 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?
The canonical SMILES for 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is CCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCCCCC)n4CCCCCC)s2)s1.
What is the InChIKey of 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?
The InChIKey is LZRAZBVTWKYXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64F2N2S4/c1-5-9-13-17-21-37-23-25-49(59-37)51-29-27-47(61-51)39-35-45-41(33-43(39)55)53-54(57(45)31-19-15-11-7-3)42-34-44(56)40(36-46(42)58(53)32-20-16-12-8-4)48-28-30-52(62-48)50-26-24-38(60-50)22-18-14-10-6-2/h23-30,33-36H,5-22,31-32H2,1-4H3.
What are the key properties of 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole?
3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole has a molecular weight of 907.38 g/mol, XLogP of 19.35, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-5,10-dihexyl-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]indolo[3,2-b]indole is sourced from PubChem (CID 139049060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).