(Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C60H66N4O2S2 — CID 177388821

About (Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

(Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 177388821) has the molecular formula C60H66N4O2S2 and a molecular weight of 939.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[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-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
• PubChem CID: 177388821
• Molecular Formula: C60H66N4O2S2
• Molecular Weight: 939.35 g/mol
• Exact Mass: 938.46
• IUPAC Name: (Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
• SMILES: CCCCCCN(CCCCCC)c1ccc(-n2c3cc(/C=C(/C#N)C(=O)O)sc3c3sc(-c4ccc5c(c4)C4CCCC4N5c4ccc5c(c4)C(CCC)(CCC)c4ccccc4-5)cc32)cc1
• InChI: InChI=1S/C60H66N4O2S2/c1-5-9-11-15-32-62(33-16-12-10-6-2)42-23-25-43(26-24-42)63-54-37-45(34-41(39-61)59(65)66)67-57(54)58-55(63)38-56(68-58)40-22-29-53-49(35-40)48-19-17-21-52(48)64(53)44-27-28-47-46-18-13-14-20-50(46)60(30-7-3,31-8-4)51(47)36-44/h13-14,18,20,22-29,34-38,48,52H,5-12,15-17,19,21,30-33H2,1-4H3,(H,65,66)/b41-34-
• InChIKey: ZQVDZEBQTLOSMY-HSRGEJEPSA-N
• XLogP: 17.19
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.35
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[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-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 177388821) is (Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[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-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[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-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CCCCCCN(CCCCCC)c1ccc(-n2c3cc(/C=C(/C#N)C(=O)O)sc3c3sc(-c4ccc5c(c4)C4CCCC4N5c4ccc5c(c4)C(CCC)(CCC)c4ccccc4-5)cc32)cc1.

What is the InChIKey of (Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?

The InChIKey is ZQVDZEBQTLOSMY-HSRGEJEPSA-N. The full InChI is InChI=1S/C60H66N4O2S2/c1-5-9-11-15-32-62(33-16-12-10-6-2)42-23-25-43(26-24-42)63-54-37-45(34-41(39-61)59(65)66)67-57(54)58-55(63)38-56(68-58)40-22-29-53-49(35-40)48-19-17-21-52(48)64(53)44-27-28-47-46-18-13-14-20-50(46)60(30-7-3,31-8-4)51(47)36-44/h13-14,18,20,22-29,34-38,48,52H,5-12,15-17,19,21,30-33H2,1-4H3,(H,65,66)/b41-34-.

What are the key properties of (Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?

(Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 939.35 g/mol, XLogP of 17.19, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[7-[4-(dihexylamino)phenyl]-10-[4-(9,9-dipropylfluoren-2-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 177388821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).