2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene

C126H174S12 — CID 101109939

IUPAC2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c3-c3ccc(-c4ccc(CCCCCCCCCCCC)s4)s3)s2)s1
InChIInChI=1S/C126H174S12/c1-7-13-19-25-31-37-43-49-55-61-67-97-73-79-103(127-97)109-85-91-115(133-109)121-122(116-92-86-110(134-116)104-80-74-98(128-104)68-62-56-50-44-38-32-26-20-14-8-2)124(118-94-88-112(136-118)106-82-76-100(130-106)70-64-58-52-46-40-34-28-22-16-10-4)126(120-96-90-114(138-120)108-84-78-102(132-108)72-66-60-54-48-42-36-30-24-18-12-6)125(119-95-89-113(137-119)107-83-77-101(131-107)71-65-59-53-47-41-35-29-23-17-11-5)123(121)117-93-87-111(135-117)105-81-75-99(129-105)69-63-57-51-45-39-33-27-21-15-9-3/h73-96H,7-72H2,1-6H3
InChIKeyIZIXCHPHZHXBLQ-UHFFFAOYSA-N
MW2073.58 g/mol
LogP49.21
Rot. Bonds78

About 2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene

2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene (PubChem CID 101109939) has the molecular formula C126H174S12 and a molecular weight of 2073.58 g/mol. Its IUPAC name is 2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene.

Molecular Properties

Compound Name2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
PubChem CID101109939
Molecular FormulaC126H174S12
Molecular Weight2073.58 g/mol
Exact Mass2071.03
IUPAC Name2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(-c3c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c3-c3ccc(-c4ccc(CCCCCCCCCCCC)s4)s3)s2)s1
InChIInChI=1S/C126H174S12/c1-7-13-19-25-31-37-43-49-55-61-67-97-73-79-103(127-97)109-85-91-115(133-109)121-122(116-92-86-110(134-116)104-80-74-98(128-104)68-62-56-50-44-38-32-26-20-14-8-2)124(118-94-88-112(136-118)106-82-76-100(130-106)70-64-58-52-46-40-34-28-22-16-10-4)126(120-96-90-114(138-120)108-84-78-102(132-108)72-66-60-54-48-42-36-30-24-18-12-6)125(119-95-89-113(137-119)107-83-77-101(131-107)71-65-59-53-47-41-35-29-23-17-11-5)123(121)117-93-87-111(135-117)105-81-75-99(129-105)69-63-57-51-45-39-33-27-21-15-9-3/h73-96H,7-72H2,1-6H3
InChIKeyIZIXCHPHZHXBLQ-UHFFFAOYSA-N
XLogP49.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds78
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002073.58
LogP ≤ 549.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
CID 102511967
2-hexyl-5-[5-[5-[13-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pentacen-6-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 101482940
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-diheptylthiophene
CID 607114
2-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2-[2-[2-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1,3-dioxolan-2-yl]ethyl]-1,3-dioxolane
CID 24744764
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
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
2-icosyl-5-[5-(2-octyldodecyl)thiophen-2-yl]thiophene
CID 24746555
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 2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene?
The IUPAC name of 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) is 2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene.
What is the SMILES notation for 2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene?
The canonical SMILES for 2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene is CCCCCCCCCCCCc1ccc(-c2ccc(-c3c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c(-c4ccc(-c5ccc(CCCCCCCCCCCC)s5)s4)c3-c3ccc(-c4ccc(CCCCCCCCCCCC)s4)s3)s2)s1.
What is the InChIKey of 2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene?
The InChIKey is IZIXCHPHZHXBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H174S12/c1-7-13-19-25-31-37-43-49-55-61-67-97-73-79-103(127-97)109-85-91-115(133-109)121-122(116-92-86-110(134-116)104-80-74-98(128-104)68-62-56-50-44-38-32-26-20-14-8-2)124(118-94-88-112(136-118)106-82-76-100(130-106)70-64-58-52-46-40-34-28-22-16-10-4)126(120-96-90-114(138-120)108-84-78-102(132-108)72-66-60-54-48-42-36-30-24-18-12-6)125(119-95-89-113(137-119)107-83-77-101(131-107)71-65-59-53-47-41-35-29-23-17-11-5)123(121)117-93-87-111(135-117)105-81-75-99(129-105)69-63-57-51-45-39-33-27-21-15-9-3/h73-96H,7-72H2,1-6H3.
What are the key properties of 2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene?
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene has a molecular weight of 2073.58 g/mol, XLogP of 49.21, 78 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene is sourced from PubChem (CID 101109939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).