3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile

C66H75N7 — CID 139549688

About 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile

3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 139549688) has the molecular formula C66H75N7 and a molecular weight of 966.37 g/mol. Its IUPAC name is 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile
• PubChem CID: 139549688
• Molecular Formula: C66H75N7
• Molecular Weight: 966.37 g/mol
• Exact Mass: 965.61
• IUPAC Name: 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile
• SMILES: CC1=CC2C3CC(C)C=CC3N(C3=CC(N4C5C=CC=CC5C5C6C7=C(CCC=C7)N(C7C=CC=CC7)C6C=CC54)C(C#N)C=C3C3=NC(C4=CCCC=C4)NC(C4C=CC(C5CCCCC5)=CC4)N3)C2C=C1
• InChI: InChI=1S/C66H75N7/c1-41-26-32-56-51(36-41)52-37-42(2)27-33-57(52)72(56)61-39-60(73-55-25-15-13-23-50(55)63-59(73)35-34-58-62(63)49-22-12-14-24-54(49)71(58)48-20-10-5-11-21-48)47(40-67)38-53(61)66-69-64(45-18-8-4-9-19-45)68-65(70-66)46-30-28-44(29-31-46)43-16-6-3-7-17-43/h5,8,10-13,15,18-20,22-23,25-30,32-36,38-39,42-43,46-48,50-52,55-60,62-65,68H,3-4,6-7,9,14,16-17,21,24,31,37H2,1-2H3,(H,69,70)
• InChIKey: NTLZNHIGXTXBBQ-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 69.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.37
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile?

The IUPAC name of 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 139549688) is 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile.

What is the SMILES notation for 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile?

The canonical SMILES for 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile is CC1=CC2C3CC(C)C=CC3N(C3=CC(N4C5C=CC=CC5C5C6C7=C(CCC=C7)N(C7C=CC=CC7)C6C=CC54)C(C#N)C=C3C3=NC(C4=CCCC=C4)NC(C4C=CC(C5CCCCC5)=CC4)N3)C2C=C1.

What is the InChIKey of 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile?

The InChIKey is NTLZNHIGXTXBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75N7/c1-41-26-32-56-51(36-41)52-37-42(2)27-33-57(52)72(56)61-39-60(73-55-25-15-13-23-50(55)63-59(73)35-34-58-62(63)49-22-12-14-24-54(49)71(58)48-20-10-5-11-21-48)47(40-67)38-53(61)66-69-64(45-18-8-4-9-19-45)68-65(70-66)46-30-28-44(29-31-46)43-16-6-3-7-17-43/h5,8,10-13,15,18-20,22-23,25-30,32-36,38-39,42-43,46-48,50-52,55-60,62-65,68H,3-4,6-7,9,14,16-17,21,24,31,37H2,1-2H3,(H,69,70).

What are the key properties of 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile?

3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 966.37 g/mol, XLogP of 12.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyclohexa-1,5-dien-1-yl-2-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-6-(14-cyclohexa-2,4-dien-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-4,6,11,15(20),18-pentaen-9-yl)-4-(3,6-dimethyl-3,4,4a,4b,8a,9a-hexahydrocarbazol-9-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 139549688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).