11-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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

C92H92N2S — CID 171607492

About 11-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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 171607492) has the molecular formula C92H92N2S and a molecular weight of 1257.83 g/mol. Its IUPAC name is 11-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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: 171607492
• Molecular Formula: C92H92N2S
• Molecular Weight: 1257.83 g/mol
• Exact Mass: 1256.70
• IUPAC Name: 11-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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: CC(C)(C)c1cc(-c2ccc3c(c2)C2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc5sc6ccccc6c5c4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C92H92N2S/c1-87(2,3)63-36-39-76-74(51-63)75-52-64(88(4,5)6)37-40-77(75)93(76)69-46-62-41-59-34-33-57(60-42-65(89(7,8)9)49-66(43-60)90(10,11)12)47-72(59)84-70-38-35-58(61-44-67(91(13,14)15)50-68(45-61)92(16,17)18)48-78(70)94(79(53-69)82(62)84)86-73(55-27-21-19-22-28-55)54-81-85(71-31-25-26-32-80(71)95-81)83(86)56-29-23-20-24-30-56/h19-40,42-54,84H,41H2,1-18H3
• InChIKey: CNZUZEJBOCJEPC-UHFFFAOYSA-N
• XLogP: 26.47
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1257.83
LogP ≤ 5	26.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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 171607492) is 11-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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 CC(C)(C)c1cc(-c2ccc3c(c2)C2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc5sc6ccccc6c5c4-c4ccccc4)c4cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc(c42)C3)cc(C(C)(C)C)c1.

What is the InChIKey of 11-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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 CNZUZEJBOCJEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H92N2S/c1-87(2,3)63-36-39-76-74(51-63)75-52-64(88(4,5)6)37-40-77(75)93(76)69-46-62-41-59-34-33-57(60-42-65(89(7,8)9)49-66(43-60)90(10,11)12)47-72(59)84-70-38-35-58(61-44-67(91(13,14)15)50-68(45-61)92(16,17)18)48-78(70)94(79(53-69)82(62)84)86-73(55-27-21-19-22-28-55)54-81-85(71-31-25-26-32-80(71)95-81)83(86)56-29-23-20-24-30-56/h19-40,42-54,84H,41H2,1-18H3.

What are the key properties of 11-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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 1257.83 g/mol, XLogP of 26.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,6-ditert-butylcarbazol-9-yl)-5,18-bis(3,5-ditert-butylphenyl)-8-(1,3-diphenyldibenzothiophen-2-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 171607492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).