11-tert-butyl-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C90H71BN4O2 — CID 176736271

About 11-tert-butyl-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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 176736271) has the molecular formula C90H71BN4O2 and a molecular weight of 1251.40 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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: 176736271
• Molecular Formula: C90H71BN4O2
• Molecular Weight: 1251.40 g/mol
• Exact Mass: 1250.57
• IUPAC Name: 11-tert-butyl-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CCCCc1c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)cc5c(oc6ccccc65)c4CCCC)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)cc2c1oc1ccccc12
• InChI: InChI=1S/C90H71BN4O2/c1-6-8-32-67-86(69(56-28-12-10-13-29-56)54-71-65-38-20-26-44-83(65)96-88(67)71)94-79-52-59(92-75-40-22-16-34-61(75)62-35-17-23-41-76(62)92)46-48-73(79)91-74-49-47-60(93-77-42-24-18-36-63(77)64-37-19-25-43-78(64)93)53-80(74)95(82-51-58(90(3,4)5)50-81(94)85(82)91)87-68(33-9-7-2)89-72(66-39-21-27-45-84(66)97-89)55-70(87)57-30-14-11-15-31-57/h10-31,34-55H,6-9,32-33H2,1-5H3
• InChIKey: MDNDHUVDMIDPPN-UHFFFAOYSA-N
• XLogP: 23.08
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.40
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176736271) is 11-tert-butyl-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CCCCc1c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4N(c4c(-c5ccccc5)cc5c(oc6ccccc65)c4CCCC)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)cc2c1oc1ccccc12.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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 MDNDHUVDMIDPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H71BN4O2/c1-6-8-32-67-86(69(56-28-12-10-13-29-56)54-71-65-38-20-26-44-83(65)96-88(67)71)94-79-52-59(92-75-40-22-16-34-61(75)62-35-17-23-41-76(62)92)46-48-73(79)91-74-49-47-60(93-77-42-24-18-36-63(77)64-37-19-25-43-78(64)93)53-80(74)95(82-51-58(90(3,4)5)50-81(94)85(82)91)87-68(33-9-7-2)89-72(66-39-21-27-45-84(66)97-89)55-70(87)57-30-14-11-15-31-57/h10-31,34-55H,6-9,32-33H2,1-5H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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 1251.40 g/mol, XLogP of 23.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-butyl-2-phenyldibenzofuran-3-yl)-5,17-di(carbazol-9-yl)-8,14-diaza-1-borapentacyclo[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 176736271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).