11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C99H91N3O — CID 171607404

About 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171607404) has the molecular formula C99H91N3O and a molecular weight of 1338.84 g/mol. Its IUPAC name is 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171607404
• Molecular Formula: C99H91N3O
• Molecular Weight: 1338.84 g/mol
• Exact Mass: 1337.72
• IUPAC Name: 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)C2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc5c(oc6ccccc65)c4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C99H91N3O/c1-95(2,3)67-44-49-82-78(55-67)79-56-68(96(4,5)6)45-50-83(79)100(82)72-46-47-76-85(59-72)102(93-77(63-35-24-18-25-36-63)60-80-75-39-28-29-42-88(75)103-94(80)89(93)64-37-26-19-27-38-64)87-58-71(99(13,14)15)57-86-91(87)90(76)81-53-65(66-51-69(97(7,8)9)54-70(52-66)98(10,11)12)43-48-84(81)101(86)92-73(61-31-20-16-21-32-61)40-30-41-74(92)62-33-22-17-23-34-62/h16-60,90H,1-15H3
• InChIKey: ZSUXRLATVWULHP-UHFFFAOYSA-N
• XLogP: 28.25
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.84
LogP ≤ 5	28.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171607404) is 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccc3c(c2)C2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc5c(oc6ccccc65)c4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)N3c2c(-c3ccccc3)cccc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is ZSUXRLATVWULHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H91N3O/c1-95(2,3)67-44-49-82-78(55-67)79-56-68(96(4,5)6)45-50-83(79)100(82)72-46-47-76-85(59-72)102(93-77(63-35-24-18-25-36-63)60-80-75-39-28-29-42-88(75)103-94(80)89(93)64-37-26-19-27-38-64)87-58-71(99(13,14)15)57-86-91(87)90(76)81-53-65(66-51-69(97(7,8)9)54-70(52-66)98(10,11)12)43-48-84(81)101(86)92-73(61-31-20-16-21-32-61)40-30-41-74(92)62-33-22-17-23-34-62/h16-60,90H,1-15H3.

What are the key properties of 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1338.84 g/mol, XLogP of 28.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-yl)-4-(3,5-ditert-butylphenyl)-14-(2,4-diphenyldibenzofuran-3-yl)-8-(2,6-diphenylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171607404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).