4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline

C118H138N8O2S8 — CID 90225334

About 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline

4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline (PubChem CID 90225334) has the molecular formula C118H138N8O2S8 and a molecular weight of 1956.99 g/mol. Its IUPAC name is 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline
• PubChem CID: 90225334
• Molecular Formula: C118H138N8O2S8
• Molecular Weight: 1956.99 g/mol
• Exact Mass: 1954.87
• IUPAC Name: 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline
• SMILES: CCCCCCOc1c2cc(C3=CN=C(c4cc5c(s4)-c4sc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc4C5(CC(CC)CCCC)CC(CC)CCCC)C4NSNC34)sc2c(OCCCCCC)c2cc(C3=CN=C(c4cc5c(s4)-c4sc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc4C5(CC(CC)CCCC)CC(CC)CCCC)C4NSNC34)sc12
• InChI: InChI=1S/C118H138N8O2S8/c1-11-21-27-41-63-127-109-89-65-99(91-75-119-105(107-103(91)121-135-123-107)101-69-95-115(133-101)113-93(117(95,71-77(17-7)43-23-13-3)72-78(18-8)44-24-14-4)67-97(129-113)81-55-59-87(60-56-81)125(83-47-33-29-34-48-83)84-49-35-30-36-50-84)132-112(89)110(128-64-42-28-22-12-2)90-66-100(131-111(90)109)92-76-120-106(108-104(92)122-136-124-108)102-70-96-116(134-102)114-94(118(96,73-79(19-9)45-25-15-5)74-80(20-10)46-26-16-6)68-98(130-114)82-57-61-88(62-58-82)126(85-51-37-31-38-52-85)86-53-39-32-40-54-86/h29-40,47-62,65-70,75-80,103-104,107-108,121-124H,11-28,41-46,63-64,71-74H2,1-10H3
• InChIKey: DAMFGGWRYBGYPC-UHFFFAOYSA-N
• XLogP: 36.19
• TPSA: 97.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 48
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.99
LogP ≤ 5	36.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline (CID 90225334) is 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline is CCCCCCOc1c2cc(C3=CN=C(c4cc5c(s4)-c4sc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc4C5(CC(CC)CCCC)CC(CC)CCCC)C4NSNC34)sc2c(OCCCCCC)c2cc(C3=CN=C(c4cc5c(s4)-c4sc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc4C5(CC(CC)CCCC)CC(CC)CCCC)C4NSNC34)sc12.

What is the InChIKey of 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline?

The InChIKey is DAMFGGWRYBGYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H138N8O2S8/c1-11-21-27-41-63-127-109-89-65-99(91-75-119-105(107-103(91)121-135-123-107)101-69-95-115(133-101)113-93(117(95,71-77(17-7)43-23-13-3)72-78(18-8)44-24-14-4)67-97(129-113)81-55-59-87(60-56-81)125(83-47-33-29-34-48-83)84-49-35-30-36-50-84)132-112(89)110(128-64-42-28-22-12-2)90-66-100(131-111(90)109)92-76-120-106(108-104(92)122-136-124-108)102-70-96-116(134-102)114-94(118(96,73-79(19-9)45-25-15-5)74-80(20-10)46-26-16-6)68-98(130-114)82-57-61-88(62-58-82)126(85-51-37-31-38-52-85)86-53-39-32-40-54-86/h29-40,47-62,65-70,75-80,103-104,107-108,121-124H,11-28,41-46,63-64,71-74H2,1-10H3.

What are the key properties of 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline?

4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline has a molecular weight of 1956.99 g/mol, XLogP of 36.19, 48 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[7-[2-[4-[7,7-bis(2-ethylhexyl)-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-4,8-dihexoxythieno[2,3-f][1]benzothiol-6-yl]-1,3,3a,7a-tetrahydro-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 90225334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).