4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine

C146H152N6S8 — CID 89297054

About 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine

4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 89297054) has the molecular formula C146H152N6S8 and a molecular weight of 2247.40 g/mol. Its IUPAC name is 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine
• PubChem CID: 89297054
• Molecular Formula: C146H152N6S8
• Molecular Weight: 2247.40 g/mol
• Exact Mass: 2244.98
• IUPAC Name: 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine
• SMILES: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(-c5cccs5)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3cnc(-c5cc6c(s5)-c5cc7c(cc5C6(c5ccc(CCCCCC)cc5)c5ccc(CCCCCC)cc5)-c5sc(-c6ncc(-c8cccs8)c8nsnc68)cc5C7(c5ccc(CCCCCC)cc5)c5ccc(CCCCCC)cc5)c5nsnc35)sc2-4)cc1
• InChI: InChI=1S/C146H152N6S8/c1-9-17-25-33-43-97-53-69-105(70-54-97)143(106-71-55-98(56-72-106)44-34-26-18-10-2)119-88-114-120(144(107-73-57-99(58-74-107)45-35-27-19-11-3,108-75-59-100(60-76-108)46-36-28-20-12-4)124-92-130(156-140(114)124)128-52-42-86-154-128)87-113(119)139-123(143)91-129(155-139)118-96-148-136(138-134(118)150-160-152-138)132-94-126-142(158-132)116-90-121-115(89-122(116)146(126,111-81-65-103(66-82-111)49-39-31-23-15-7)112-83-67-104(68-84-112)50-40-32-24-16-8)141-125(93-131(157-141)135-137-133(149-159-151-137)117(95-147-135)127-51-41-85-153-127)145(121,109-77-61-101(62-78-109)47-37-29-21-13-5)110-79-63-102(64-80-110)48-38-30-22-14-6/h41-42,51-96H,9-40,43-50H2,1-8H3
• InChIKey: DIXOOICWAKHBNA-UHFFFAOYSA-N
• XLogP: 43.62
• TPSA: 77.34 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 53
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2247.40
LogP ≤ 5	43.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine?

The IUPAC name of 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 89297054) is 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine.

What is the SMILES notation for 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine?

The canonical SMILES for 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(-c5cccs5)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3cnc(-c5cc6c(s5)-c5cc7c(cc5C6(c5ccc(CCCCCC)cc5)c5ccc(CCCCCC)cc5)-c5sc(-c6ncc(-c8cccs8)c8nsnc68)cc5C7(c5ccc(CCCCCC)cc5)c5ccc(CCCCCC)cc5)c5nsnc35)sc2-4)cc1.

What is the InChIKey of 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine?

The InChIKey is DIXOOICWAKHBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H152N6S8/c1-9-17-25-33-43-97-53-69-105(70-54-97)143(106-71-55-98(56-72-106)44-34-26-18-10-2)119-88-114-120(144(107-73-57-99(58-74-107)45-35-27-19-11-3,108-75-59-100(60-76-108)46-36-28-20-12-4)124-92-130(156-140(114)124)128-52-42-86-154-128)87-113(119)139-123(143)91-129(155-139)118-96-148-136(138-134(118)150-160-152-138)132-94-126-142(158-132)116-90-121-115(89-122(116)146(126,111-81-65-103(66-82-111)49-39-31-23-15-7)112-83-67-104(68-84-112)50-40-32-24-16-8)141-125(93-131(157-141)135-137-133(149-159-151-137)117(95-147-135)127-51-41-85-153-127)145(121,109-77-61-101(62-78-109)47-37-29-21-13-5)110-79-63-102(64-80-110)48-38-30-22-14-6/h41-42,51-96H,9-40,43-50H2,1-8H3.

What are the key properties of 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine?

4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 2247.40 g/mol, XLogP of 43.62, 53 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9,9,18,18-tetrakis(4-hexylphenyl)-15-[7-[9,9,18,18-tetrakis(4-hexylphenyl)-15-thiophen-2-yl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-7-thiophen-2-yl-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 89297054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).