9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene

C92H87N3O — CID 177285972

About 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene

9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene (PubChem CID 177285972) has the molecular formula C92H87N3O and a molecular weight of 1250.73 g/mol. Its IUPAC name is 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene.

Molecular Properties

• Compound Name: 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene
• PubChem CID: 177285972
• Molecular Formula: C92H87N3O
• Molecular Weight: 1250.73 g/mol
• Exact Mass: 1249.68
• IUPAC Name: 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5cc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9oc%10ccccc%10c9n(c6cc5n3c42)c78)cc(C(C)(C)C)c1
• InChI: InChI=1S/C92H87N3O/c1-87(2,3)59-34-53(35-60(47-59)88(4,5)6)56-41-68(52-32-33-78-69(40-52)66-28-22-24-30-77(66)93(78)65-26-20-19-21-27-65)82-74(44-56)75-45-57(54-36-61(89(7,8)9)48-62(37-54)90(10,11)12)42-72-70-50-71-73-43-58(55-38-63(91(13,14)15)49-64(39-55)92(16,17)18)46-76-84(73)95(80(71)51-79(70)94(82)83(72)75)85-67-29-23-25-31-81(67)96-86(76)85/h19-51H,1-18H3
• InChIKey: LXAFEHXTFJRFCK-UHFFFAOYSA-N
• XLogP: 26.28
• TPSA: 26.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.73
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene?

The IUPAC name of 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene (CID 177285972) is 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene.

What is the SMILES notation for 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene?

The canonical SMILES for 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene is CC(C)(C)c1cc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5cc6c7cc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc8c9oc%10ccccc%10c9n(c6cc5n3c42)c78)cc(C(C)(C)C)c1.

What is the InChIKey of 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene?

The InChIKey is LXAFEHXTFJRFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H87N3O/c1-87(2,3)59-34-53(35-60(47-59)88(4,5)6)56-41-68(52-32-33-78-69(40-52)66-28-22-24-30-77(66)93(78)65-26-20-19-21-27-65)82-74(44-56)75-45-57(54-36-61(89(7,8)9)48-62(37-54)90(10,11)12)42-72-70-50-71-73-43-58(55-38-63(91(13,14)15)49-64(39-55)92(16,17)18)46-76-84(73)95(80(71)51-79(70)94(82)83(72)75)85-67-29-23-25-31-81(67)96-86(76)85/h19-51H,1-18H3.

What are the key properties of 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene?

9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene has a molecular weight of 1250.73 g/mol, XLogP of 26.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene is sourced from PubChem (CID 177285972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).