11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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

C97H80N4 — CID 171607336

About 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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

11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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 171607336) has the molecular formula C97H80N4 and a molecular weight of 1301.74 g/mol. Its IUPAC name is 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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: 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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: 171607336
• Molecular Formula: C97H80N4
• Molecular Weight: 1301.74 g/mol
• Exact Mass: 1300.64
• IUPAC Name: 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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)c1ccc2c(c1)N(c1c(-c3ccccc3)cc3c(c1-c1ccccc1)c1ccccc1n3-c1ccccc1)c1cc(C(C)(C)C)cc3c1C2c1cc(-c2ccccc2C(C)(C)C)ccc1N3c1c(-c2ccccc2)cc2c(c1-c1ccccc1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C97H80N4/c1-95(2,3)67-53-54-74-82(57-67)101(94-76(63-36-18-11-19-37-63)61-86-91(88(94)65-40-22-13-23-41-65)73-48-30-33-51-80(73)99(86)70-44-26-15-27-45-70)84-59-68(96(4,5)6)58-83-92(84)89(74)77-56-66(71-46-28-31-49-78(71)97(7,8)9)52-55-81(77)100(83)93-75(62-34-16-10-17-35-62)60-85-90(87(93)64-38-20-12-21-39-64)72-47-29-32-50-79(72)98(85)69-42-24-14-25-43-69/h10-61,89H,1-9H3
• InChIKey: CAIFOHQDQRFHEW-UHFFFAOYSA-N
• XLogP: 26.85
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.74
LogP ≤ 5	26.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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 171607336) is 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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)c1ccc2c(c1)N(c1c(-c3ccccc3)cc3c(c1-c1ccccc1)c1ccccc1n3-c1ccccc1)c1cc(C(C)(C)C)cc3c1C2c1cc(-c2ccccc2C(C)(C)C)ccc1N3c1c(-c2ccccc2)cc2c(c1-c1ccccc1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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 CAIFOHQDQRFHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H80N4/c1-95(2,3)67-53-54-74-82(57-67)101(94-76(63-36-18-11-19-37-63)61-86-91(88(94)65-40-22-13-23-41-65)73-48-30-33-51-80(73)99(86)70-44-26-15-27-45-70)84-59-68(96(4,5)6)58-83-92(84)89(74)77-56-66(71-46-28-31-49-78(71)97(7,8)9)52-55-81(77)100(83)93-75(62-34-16-10-17-35-62)60-85-90(87(93)64-38-20-12-21-39-64)72-47-29-32-50-79(72)98(85)69-42-24-14-25-43-69/h10-61,89H,1-9H3.

What are the key properties of 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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?

11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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 1301.74 g/mol, XLogP of 26.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,17-ditert-butyl-4-(2-tert-butylphenyl)-8,14-bis(2,4,9-triphenylcarbazol-3-yl)-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 171607336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).