3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile

C168H140N6O9S8 — CID 167700014

About 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile

3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile (PubChem CID 167700014) has the molecular formula C168H140N6O9S8 and a molecular weight of 2643.54 g/mol. Its IUPAC name is 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile.

Molecular Properties

• Compound Name: 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile
• PubChem CID: 167700014
• Molecular Formula: C168H140N6O9S8
• Molecular Weight: 2643.54 g/mol
• Exact Mass: 2640.84
• IUPAC Name: 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile
• SMILES: CCCCCCCCOc1ccc(C2(c3ccc(C)cc3)c3cc(C=O)sc3-c3sc4c5c(sc4c32)-c2sc(C=O)cc2C5(c2ccc(C)cc2)c2ccc(OCCCCCCCC)cc2)cc1.[C-]#[N+]/C(C#N)=C1\CC(=O)c2cc3ccccc3cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(C)cc2)c2ccc(OCCCCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc6ccccc6cc4\C3=C(\C#N)[N+]#[C-])cc2C5(c2ccc(C)cc2)c2ccc(OCCCCCCCC)cc2)C(=O)c2cc3ccccc3cc21
• InChI: InChI=1S/C92H72N4O4S4.C60H60O4S4.C16H8N2O/c1-7-9-11-13-15-21-43-99-65-39-35-63(36-40-65)91(61-31-27-55(3)28-32-61)75-51-67(49-73-79(77(53-93)95-5)69-45-57-23-17-19-25-59(57)47-71(69)83(73)97)101-85(75)87-81(91)89-90(103-87)82-88(104-89)86-76(92(82,62-33-29-56(4)30-34-62)64-37-41-66(42-38-64)100-44-22-16-14-12-10-8-2)52-68(102-86)50-74-80(78(54-94)96-6)70-46-58-24-18-20-26-60(58)48-72(70)84(74)98;1-5-7-9-11-13-15-33-63-45-29-25-43(26-30-45)59(41-21-17-39(3)18-22-41)49-35-47(37-61)65-53(49)55-51(59)57-58(67-55)52-56(68-57)54-50(36-48(38-62)66-54)60(52,42-23-19-40(4)20-24-42)44-27-31-46(32-28-44)64-34-16-14-12-10-8-6-2;1-18-15(9-17)13-8-16(19)14-7-11-5-3-2-4-10(11)6-12(13)14/h17-20,23-42,45-52H,7-16,21-22,43-44H2,1-4H3;17-32,35-38H,5-16,33-34H2,1-4H3;2-7H,8H2/b73-49-,74-50-,79-77+,80-78?;;15-13+
• InChIKey: YFUFRBAJQDMEKI-JKSUOQRASA-N
• XLogP: 46.19
• TPSA: 206.72 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2643.54
LogP ≤ 5	46.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile?

The IUPAC name of 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile (CID 167700014) is 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile.

What is the SMILES notation for 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile?

The canonical SMILES for 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile is CCCCCCCCOc1ccc(C2(c3ccc(C)cc3)c3cc(C=O)sc3-c3sc4c5c(sc4c32)-c2sc(C=O)cc2C5(c2ccc(C)cc2)c2ccc(OCCCCCCCC)cc2)cc1.[C-]#[N+]/C(C#N)=C1\CC(=O)c2cc3ccccc3cc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2C3(c2ccc(C)cc2)c2ccc(OCCCCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cc6ccccc6cc4\C3=C(\C#N)[N+]#[C-])cc2C5(c2ccc(C)cc2)c2ccc(OCCCCCCCC)cc2)C(=O)c2cc3ccccc3cc21.

What is the InChIKey of 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile?

The InChIKey is YFUFRBAJQDMEKI-JKSUOQRASA-N. The full InChI is InChI=1S/C92H72N4O4S4.C60H60O4S4.C16H8N2O/c1-7-9-11-13-15-21-43-99-65-39-35-63(36-40-65)91(61-31-27-55(3)28-32-61)75-51-67(49-73-79(77(53-93)95-5)69-45-57-23-17-19-25-59(57)47-71(69)83(73)97)101-85(75)87-81(91)89-90(103-87)82-88(104-89)86-76(92(82,62-33-29-56(4)30-34-62)64-37-41-66(42-38-64)100-44-22-16-14-12-10-8-2)52-68(102-86)50-74-80(78(54-94)96-6)70-46-58-24-18-20-26-60(58)48-72(70)84(74)98;1-5-7-9-11-13-15-33-63-45-29-25-43(26-30-45)59(41-21-17-39(3)18-22-41)49-35-47(37-61)65-53(49)55-51(59)57-58(67-55)52-56(68-57)54-50(36-48(38-62)66-54)60(52,42-23-19-40(4)20-24-42)44-27-31-46(32-28-44)64-34-16-14-12-10-8-6-2;1-18-15(9-17)13-8-16(19)14-7-11-5-3-2-4-10(11)6-12(13)14/h17-20,23-42,45-52H,7-16,21-22,43-44H2,1-4H3;17-32,35-38H,5-16,33-34H2,1-4H3;2-7H,8H2/b73-49-,74-50-,79-77+,80-78?;;15-13+.

What are the key properties of 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile?

3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile has a molecular weight of 2643.54 g/mol, XLogP of 46.19, 44 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde;2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,13-bis(4-methylphenyl)-3,13-bis(4-octoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-isocyano-2-(3-oxocyclopenta[b]naphthalen-1-ylidene)acetonitrile is sourced from PubChem (CID 167700014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).