11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C98H78N2O2 — CID 171607552

About 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171607552) has the molecular formula C98H78N2O2 and a molecular weight of 1323.76 g/mol. Its IUPAC name is 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171607552
• Molecular Formula: C98H78N2O2
• Molecular Weight: 1323.76 g/mol
• Exact Mass: 1322.66
• IUPAC Name: 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc3c(oc4ccccc43)c1-c1ccccc1)c1cc(C(C)(C)C)cc3c1C2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C3c1c(-c2ccccc2)cc2c(oc3ccccc32)c1-c1ccccc1
• InChI: InChI=1S/C98H78N2O2/c1-96(2,3)65-50-64(51-66(53-65)97(4,5)6)63-46-48-73-77(52-63)90-74-49-47-68(99-81-42-26-22-38-69(81)70-39-23-27-43-82(70)99)56-83(74)100(93-76(60-32-16-11-17-33-60)58-79-72-41-25-29-45-86(72)102-95(79)88(93)62-36-20-13-21-37-62)84-55-67(98(7,8)9)54-80(91(84)90)89(73)92-75(59-30-14-10-15-31-59)57-78-71-40-24-28-44-85(71)101-94(78)87(92)61-34-18-12-19-35-61/h10-58,89-90H,1-9H3/i22D,23D,26D,27D,38D,39D,42D,43D
• InChIKey: MWPIMVSEKZATNM-KFKIZFNLSA-N
• XLogP: 27.27
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.76
LogP ≤ 5	27.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171607552) is 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc3c(oc4ccccc43)c1-c1ccccc1)c1cc(C(C)(C)C)cc3c1C2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C3c1c(-c2ccccc2)cc2c(oc3ccccc32)c1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is MWPIMVSEKZATNM-KFKIZFNLSA-N. The full InChI is InChI=1S/C98H78N2O2/c1-96(2,3)65-50-64(51-66(53-65)97(4,5)6)63-46-48-73-77(52-63)90-74-49-47-68(99-81-42-26-22-38-69(81)70-39-23-27-43-82(70)99)56-83(74)100(93-76(60-32-16-11-17-33-60)58-79-72-41-25-29-45-86(72)102-95(79)88(93)62-36-20-13-21-37-62)84-55-67(98(7,8)9)54-80(91(84)90)89(73)92-75(59-30-14-10-15-31-59)57-78-71-40-24-28-44-85(71)101-94(78)87(92)61-34-18-12-19-35-61/h10-58,89-90H,1-9H3/i22D,23D,26D,27D,38D,39D,42D,43D.

What are the key properties of 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1323.76 g/mol, XLogP of 27.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-18-(3,5-ditert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-3-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171607552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).