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

C56H68F2N2S4 — CID 153408892

IUPAC3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole
SMILESCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCCCC(C)C)n4CCCCC(C)C)s2)s1
InChIInChI=1S/C56H68F2N2S4/c1-7-9-11-13-21-39-23-25-51(61-39)53-29-27-49(63-53)41-35-47-43(33-45(41)57)55-56(59(47)31-17-15-19-37(3)4)44-34-46(58)42(36-48(44)60(55)32-18-16-20-38(5)6)50-28-30-54(64-50)52-26-24-40(62-52)22-14-12-10-8-2/h23-30,33-38H,7-22,31-32H2,1-6H3
InChIKeyCZXDPQAXOGOOLY-UHFFFAOYSA-N
MW935.44 g/mol
LogP19.84
Rot. Bonds24

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

3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole (PubChem CID 153408892) has the molecular formula C56H68F2N2S4 and a molecular weight of 935.44 g/mol. Its IUPAC name is 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole.

Molecular Properties

Compound Name3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole
PubChem CID153408892
Molecular FormulaC56H68F2N2S4
Molecular Weight935.44 g/mol
Exact Mass934.42
IUPAC Name3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole
SMILESCCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCCCC(C)C)n4CCCCC(C)C)s2)s1
InChIInChI=1S/C56H68F2N2S4/c1-7-9-11-13-21-39-23-25-51(61-39)53-29-27-49(63-53)41-35-47-43(33-45(41)57)55-56(59(47)31-17-15-19-37(3)4)44-34-46(58)42(36-48(44)60(55)32-18-16-20-38(5)6)50-28-30-54(64-50)52-26-24-40(62-52)22-14-12-10-8-2/h23-30,33-38H,7-22,31-32H2,1-6H3
InChIKeyCZXDPQAXOGOOLY-UHFFFAOYSA-N
XLogP19.84
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.44
LogP ≤ 519.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-Benzyl-7-fluoro-2-methyl-4H-thiazolo[5,4-b]indole
CID 2039005
4-(2-Fluoro-benzyl)-2-methyl-4H-thiazolo[5,4-b]indole
CID 1831278
7-Fluoro-4-(4-fluoro-benzyl)-2-methyl-4H-thiazolo[5,4-b]indole
CID 1846252
7-Fluoro-4-(2-fluoro-benzyl)-2-methyl-4H-thiazolo[5,4-b]indole
CID 1960909
11,17-Didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
CID 134962763
4H4Tididf
CID 139049060
9-(Heptadecan-9-yl)-2,7-di(thiophen-2-yl)-9h-carbazole
CID 101781928
N,N-diethyl-2-(7-fluoro-2-methyl-4H-[1,3]thiazolo[5,4-b]indol-4-yl)ethanamine
CID 1967682
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500519
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500619
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500644
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
CID 58500691

Frequently Asked Questions

What is the IUPAC name of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole?
The IUPAC name of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole (CID 153408892) is 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole.
What is the SMILES notation for 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole?
The canonical SMILES for 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole is CCCCCCc1ccc(-c2ccc(-c3cc4c(cc3F)c3c(c5cc(F)c(-c6ccc(-c7ccc(CCCCCC)s7)s6)cc5n3CCCCC(C)C)n4CCCCC(C)C)s2)s1.
What is the InChIKey of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole?
The InChIKey is CZXDPQAXOGOOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68F2N2S4/c1-7-9-11-13-21-39-23-25-51(61-39)53-29-27-49(63-53)41-35-47-43(33-45(41)57)55-56(59(47)31-17-15-19-37(3)4)44-34-46(58)42(36-48(44)60(55)32-18-16-20-38(5)6)50-28-30-54(64-50)52-26-24-40(62-52)22-14-12-10-8-2/h23-30,33-38H,7-22,31-32H2,1-6H3.
What are the key properties of 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole?
3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole has a molecular weight of 935.44 g/mol, XLogP of 19.84, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-difluoro-2,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5,10-bis(5-methylhexyl)indolo[3,2-b]indole is sourced from PubChem (CID 153408892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).