4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline

C159H184N4S7 — CID 102284039

About 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline (PubChem CID 102284039) has the molecular formula C159H184N4S7 and a molecular weight of 2375.72 g/mol. Its IUPAC name is 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline
• PubChem CID: 102284039
• Molecular Formula: C159H184N4S7
• Molecular Weight: 2375.72 g/mol
• Exact Mass: 2373.26
• IUPAC Name: 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline
• SMILES: CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(/C=C/c5sc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6c8c(c9c(c6-7)C(CCCCCC)(CCCCCC)c6cc(-c7cc(CCCCCC)c(/C=C/c%10ccc(N(c%11ccccc%11)c%11ccccc%11)cc%10)s7)ccc6-9)C(CCCCCC)(CCCCCC)c6cc(-c7cc(CCCCCC)c(/C=C/c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)s7)ccc6-8)cc5CCCCCC)s4)c4nsnc34)s2)s1
• InChI: InChI=1S/C159H184N4S7/c1-11-21-31-45-63-117-112-146(166-139(117)96-79-115-75-84-127(85-76-115)162(123-66-48-41-49-67-123)124-68-50-42-51-69-124)120-81-91-131-136(109-120)158(105-59-37-27-17-7,106-60-38-28-18-8)153-149(131)152-150(132-92-82-121(110-137(132)157(152,103-57-35-25-15-5)104-58-36-26-16-6)147-113-118(64-46-32-22-12-2)140(167-147)97-80-116-77-86-128(87-78-116)163(125-70-52-43-53-71-125)126-72-54-44-55-73-126)154-151(153)133-93-83-122(111-138(133)159(154,107-61-39-29-19-9)108-62-40-30-20-10)148-114-119(65-47-33-23-13-3)141(168-148)98-88-130-89-99-142(164-130)134-94-95-135(156-155(134)160-170-161-156)143-101-102-145(169-143)144-100-90-129(165-144)74-56-34-24-14-4/h41-44,48-55,66-73,75-102,109-114H,11-40,45-47,56-65,74,103-108H2,1-10H3/b96-79+,97-80+,98-88+
• InChIKey: OLZRKRAFWIIAHW-VRYPXZQNSA-N
• XLogP: 52.63
• TPSA: 32.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 68
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2375.72
LogP ≤ 5	52.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline?

The IUPAC name of 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline (CID 102284039) is 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline?

The canonical SMILES for 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(/C=C/c5sc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6c8c(c9c(c6-7)C(CCCCCC)(CCCCCC)c6cc(-c7cc(CCCCCC)c(/C=C/c%10ccc(N(c%11ccccc%11)c%11ccccc%11)cc%10)s7)ccc6-9)C(CCCCCC)(CCCCCC)c6cc(-c7cc(CCCCCC)c(/C=C/c9ccc(N(c%10ccccc%10)c%10ccccc%10)cc9)s7)ccc6-8)cc5CCCCCC)s4)c4nsnc34)s2)s1.

What is the InChIKey of 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline?

The InChIKey is OLZRKRAFWIIAHW-VRYPXZQNSA-N. The full InChI is InChI=1S/C159H184N4S7/c1-11-21-31-45-63-117-112-146(166-139(117)96-79-115-75-84-127(85-76-115)162(123-66-48-41-49-67-123)124-68-50-42-51-69-124)120-81-91-131-136(109-120)158(105-59-37-27-17-7,106-60-38-28-18-8)153-149(131)152-150(132-92-82-121(110-137(132)157(152,103-57-35-25-15-5)104-58-36-26-16-6)147-113-118(64-46-32-22-12-2)140(167-147)97-80-116-77-86-128(87-78-116)163(125-70-52-43-53-71-125)126-72-54-44-55-73-126)154-151(153)133-93-83-122(111-138(133)159(154,107-61-39-29-19-9)108-62-40-30-20-10)148-114-119(65-47-33-23-13-3)141(168-148)98-88-130-89-99-142(164-130)134-94-95-135(156-155(134)160-170-161-156)143-101-102-145(169-143)144-100-90-129(165-144)74-56-34-24-14-4/h41-44,48-55,66-73,75-102,109-114H,11-40,45-47,56-65,74,103-108H2,1-10H3/b96-79+,97-80+,98-88+.

What are the key properties of 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline?

4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline has a molecular weight of 2375.72 g/mol, XLogP of 52.63, 68 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[5-[9,9,18,18,27,27-hexahexyl-24-[4-hexyl-5-[(E)-2-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]-15-[4-hexyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]-3-hexylthiophen-2-yl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 102284039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).