(Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C104H117N5O6S3 — CID 177499590

About (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

(Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 177499590) has the molecular formula C104H117N5O6S3 and a molecular weight of 1629.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
• PubChem CID: 177499590
• Molecular Formula: C104H117N5O6S3
• Molecular Weight: 1629.31 g/mol
• Exact Mass: 1627.82
• IUPAC Name: (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
• SMILES: CCCCCCCCOc1cc(C)cc(OCCCCCCCC)c1-n1c2cc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)c3cccc4c5cccc6c(-c7ccc(-c8cc9c(s8)-c8sc(/C=C(/C#N)C(=O)O)cc8C9(CCCCCC)CCCCCC)c8nsnc78)cc1c(c65)c2c34
• InChI: InChI=1S/C104H117N5O6S3/c1-8-14-20-26-28-34-60-114-91-62-70(7)63-92(115-61-35-29-27-21-15-9-2)100(91)109-89-66-85(71-42-44-73(45-43-71)108(74-46-50-76(51-47-74)112-58-32-24-18-12-5)75-48-52-77(53-49-75)113-59-33-25-19-13-6)81-40-36-38-79-80-39-37-41-82-86(67-90(109)97(95(80)82)96(89)94(79)81)83-54-55-84(99-98(83)106-118-107-99)93-68-88-102(117-93)101-87(65-78(116-101)64-72(69-105)103(110)111)104(88,56-30-22-16-10-3)57-31-23-17-11-4/h36-55,62-68H,8-35,56-61H2,1-7H3,(H,110,111)/b72-64-
• InChIKey: IJEDRHPFUQPADK-CZWHKKFASA-N
• XLogP: 31.62
• TPSA: 131.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.31
LogP ≤ 5	31.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?

The IUPAC name of (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 177499590) is (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CCCCCCCCOc1cc(C)cc(OCCCCCCCC)c1-n1c2cc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)c3cccc4c5cccc6c(-c7ccc(-c8cc9c(s8)-c8sc(/C=C(/C#N)C(=O)O)cc8C9(CCCCCC)CCCCCC)c8nsnc78)cc1c(c65)c2c34.

What is the InChIKey of (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?

The InChIKey is IJEDRHPFUQPADK-CZWHKKFASA-N. The full InChI is InChI=1S/C104H117N5O6S3/c1-8-14-20-26-28-34-60-114-91-62-70(7)63-92(115-61-35-29-27-21-15-9-2)100(91)109-89-66-85(71-42-44-73(45-43-71)108(74-46-50-76(51-47-74)112-58-32-24-18-12-5)75-48-52-77(53-49-75)113-59-33-25-19-13-6)81-40-36-38-79-80-39-37-41-82-86(67-90(109)97(95(80)82)96(89)94(79)81)83-54-55-84(99-98(83)106-118-107-99)93-68-88-102(117-93)101-87(65-78(116-101)64-72(69-105)103(110)111)104(88,56-30-22-16-10-3)57-31-23-17-11-4/h36-55,62-68H,8-35,56-61H2,1-7H3,(H,110,111)/b72-64-.

What are the key properties of (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?

(Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 1629.31 g/mol, XLogP of 31.62, 47 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[10-[7-[15-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-12-(4-methyl-2,6-dioctoxyphenyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2,1,3-benzothiadiazol-4-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 177499590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).