4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole

C172H268N2O2S3 — CID 89492753

IUPAC4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCC)c(-c2cc(CCCCCC)c(-c3ccc4c(c3)C(CCCCCCCCCC)(CCCCCCCCCC)c3cc(-c5c6ccc(CC(CCCCCCCC)CCCCCCCC)cc6c(-c6ccc7c(c6)C(CCCCCCCCCC)(CCCCCCCCCC)c6cc(C)ccc6-7)c6ccc(CC(CCCCCCCC)CCCCCCCC)cc56)ccc3-4)s2)c2nsnc2c1-c1cc(CCCCCC)c(C)s1
InChIInChI=1S/C172H268N2O2S3/c1-15-27-39-51-61-67-69-71-73-79-89-101-125-175-168-164(160-135-143(138(14)177-160)107-95-49-37-25-11)166-167(174-179-173-166)165(169(168)176-126-102-90-80-74-72-70-68-62-52-40-28-16-2)161-136-146(108-96-50-38-26-12)170(178-161)147-114-120-151-150-119-113-145(133-158(150)172(159(151)134-147,123-99-87-77-65-55-43-31-19-5)124-100-88-78-66-56-44-32-20-6)163-153-117-111-141(128-139(103-91-81-57-45-33-21-7)104-92-82-58-46-34-22-8)130-154(153)162(152-116-110-142(131-155(152)163)129-140(105-93-83-59-47-35-23-9)106-94-84-60-48-36-24-10)144-112-118-149-148-115-109-137(13)127-156(148)171(157(149)132-144,121-97-85-75-63-53-41-29-17-3)122-98-86-76-64-54-42-30-18-4/h109-120,127,130-136,139-140H,15-108,121-126,128-129H2,1-14H3
InChIKeyRUGUAJAIBJZBQC-UHFFFAOYSA-N
MW2492.25 g/mol
LogP59.45
Rot. Bonds111

About 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole

4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole (PubChem CID 89492753) has the molecular formula C172H268N2O2S3 and a molecular weight of 2492.25 g/mol. Its IUPAC name is 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
PubChem CID89492753
Molecular FormulaC172H268N2O2S3
Molecular Weight2492.25 g/mol
Exact Mass2490.01
IUPAC Name4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCC)c(-c2cc(CCCCCC)c(-c3ccc4c(c3)C(CCCCCCCCCC)(CCCCCCCCCC)c3cc(-c5c6ccc(CC(CCCCCCCC)CCCCCCCC)cc6c(-c6ccc7c(c6)C(CCCCCCCCCC)(CCCCCCCCCC)c6cc(C)ccc6-7)c6ccc(CC(CCCCCCCC)CCCCCCCC)cc56)ccc3-4)s2)c2nsnc2c1-c1cc(CCCCCC)c(C)s1
InChIInChI=1S/C172H268N2O2S3/c1-15-27-39-51-61-67-69-71-73-79-89-101-125-175-168-164(160-135-143(138(14)177-160)107-95-49-37-25-11)166-167(174-179-173-166)165(169(168)176-126-102-90-80-74-72-70-68-62-52-40-28-16-2)161-136-146(108-96-50-38-26-12)170(178-161)147-114-120-151-150-119-113-145(133-158(150)172(159(151)134-147,123-99-87-77-65-55-43-31-19-5)124-100-88-78-66-56-44-32-20-6)163-153-117-111-141(128-139(103-91-81-57-45-33-21-7)104-92-82-58-46-34-22-8)130-154(153)162(152-116-110-142(131-155(152)163)129-140(105-93-83-59-47-35-23-9)106-94-84-60-48-36-24-10)144-112-118-149-148-115-109-137(13)127-156(148)171(157(149)132-144,121-97-85-75-63-53-41-29-17-3)122-98-86-76-64-54-42-30-18-4/h109-120,127,130-136,139-140H,15-108,121-126,128-129H2,1-14H3
InChIKeyRUGUAJAIBJZBQC-UHFFFAOYSA-N
XLogP59.45
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds111
Heavy Atoms179
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002492.25
LogP ≤ 559.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole (CID 89492753) is 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole is CCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCC)c(-c2cc(CCCCCC)c(-c3ccc4c(c3)C(CCCCCCCCCC)(CCCCCCCCCC)c3cc(-c5c6ccc(CC(CCCCCCCC)CCCCCCCC)cc6c(-c6ccc7c(c6)C(CCCCCCCCCC)(CCCCCCCCCC)c6cc(C)ccc6-7)c6ccc(CC(CCCCCCCC)CCCCCCCC)cc56)ccc3-4)s2)c2nsnc2c1-c1cc(CCCCCC)c(C)s1.
What is the InChIKey of 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole?
The InChIKey is RUGUAJAIBJZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C172H268N2O2S3/c1-15-27-39-51-61-67-69-71-73-79-89-101-125-175-168-164(160-135-143(138(14)177-160)107-95-49-37-25-11)166-167(174-179-173-166)165(169(168)176-126-102-90-80-74-72-70-68-62-52-40-28-16-2)161-136-146(108-96-50-38-26-12)170(178-161)147-114-120-151-150-119-113-145(133-158(150)172(159(151)134-147,123-99-87-77-65-55-43-31-19-5)124-100-88-78-66-56-44-32-20-6)163-153-117-111-141(128-139(103-91-81-57-45-33-21-7)104-92-82-58-46-34-22-8)130-154(153)162(152-116-110-142(131-155(152)163)129-140(105-93-83-59-47-35-23-9)106-94-84-60-48-36-24-10)144-112-118-149-148-115-109-137(13)127-156(148)171(157(149)132-144,121-97-85-75-63-53-41-29-17-3)122-98-86-76-64-54-42-30-18-4/h109-120,127,130-136,139-140H,15-108,121-126,128-129H2,1-14H3.
What are the key properties of 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole?
4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole has a molecular weight of 2492.25 g/mol, XLogP of 59.45, 111 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[9,9-didecyl-7-[10-(9,9-didecyl-7-methylfluoren-2-yl)-2,6-bis(2-octyldecyl)anthracen-9-yl]fluoren-2-yl]-4-hexylthiophen-2-yl]-7-(4-hexyl-5-methylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole is sourced from PubChem (CID 89492753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).