2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C68H51F3N4O2 — CID 171051624

About 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171051624) has the molecular formula C68H51F3N4O2 and a molecular weight of 1013.18 g/mol. Its IUPAC name is 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171051624
• Molecular Formula: C68H51F3N4O2
• Molecular Weight: 1013.18 g/mol
• Exact Mass: 1012.40
• IUPAC Name: 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5nccn5-c5ccc(-c6ccccc6)cc5C(C)(C)C)c5oc6cc(-c7ccc(C(F)=C(F)F)cc7)c7ccc8ccccc8c7c6c5c4)cc32)c1
• InChI: InChI=1S/C68H51F3N4O2/c1-67(2,3)45-30-31-72-60(35-45)75-56-19-13-12-18-49(56)50-28-26-46(38-58(50)75)76-47-36-53-62-59(39-52(42-20-22-43(23-21-42)63(69)65(70)71)51-27-24-41-16-10-11-17-48(41)61(51)62)77-64(53)54(37-47)66-73-32-33-74(66)57-29-25-44(34-55(57)68(4,5)6)40-14-8-7-9-15-40/h7-39H,1-6H3
• InChIKey: OLSQXSZGMLKMCA-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 58.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.18
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171051624) is 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(-c5nccn5-c5ccc(-c6ccccc6)cc5C(C)(C)C)c5oc6cc(-c7ccc(C(F)=C(F)F)cc7)c7ccc8ccccc8c7c6c5c4)cc32)c1.

What is the InChIKey of 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is OLSQXSZGMLKMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H51F3N4O2/c1-67(2,3)45-30-31-72-60(35-45)75-56-19-13-12-18-49(56)50-28-26-46(38-58(50)75)76-47-36-53-62-59(39-52(42-20-22-43(23-21-42)63(69)65(70)71)51-27-24-41-16-10-11-17-48(41)61(51)62)77-64(53)54(37-47)66-73-32-33-74(66)57-29-25-44(34-55(57)68(4,5)6)40-14-8-7-9-15-40/h7-39H,1-6H3.

What are the key properties of 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1013.18 g/mol, XLogP of 19.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[1-(2-tert-butyl-4-phenylphenyl)imidazol-2-yl]-12-[4-(1,2,2-trifluoroethenyl)phenyl]-9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-5-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171051624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).