11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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

About 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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 177067429) has the molecular formula C106H67BN4O4 and a molecular weight of 1471.54 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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	177067429
Molecular Formula	C106H67BN4O4
Molecular Weight	1471.54 g/mol
Exact Mass	1470.53
IUPAC Name	11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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	CC(C)(C)c1cc2c3c(c1)N(c1cc4c(cc1-c1cccc5c1oc1ccccc15)oc1ccccc14)c1cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc1B3c1ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc1N2c1cc2c(cc1-c1cccc3c1oc1ccccc13)oc1ccccc12
InChI	InChI=1S/C106H67BN4O4/c1-106(2,3)66-56-95-103-96(57-66)111(92-59-84-76-29-11-17-39-98(76)113-102(84)61-82(92)80-33-21-31-78-74-27-9-19-41-100(74)115-105(78)80)94-55-65(63-44-50-68(51-45-63)109-89-36-14-6-24-71(89)72-25-7-15-37-90(72)109)47-53-86(94)107(103)85-52-46-64(62-42-48-67(49-43-62)108-87-34-12-4-22-69(87)70-23-5-13-35-88(70)108)54-93(85)110(95)91-58-83-75-28-10-16-38-97(75)112-101(83)60-81(91)79-32-20-30-77-73-26-8-18-40-99(73)114-104(77)79/h4-61H,1-3H3
InChIKey	CTMDUXSCSITEIA-UHFFFAOYSA-N
XLogP	27.53
TPSA	68.90 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1471.54
LogP ≤ 5	27.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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 177067429) is 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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 CC(C)(C)c1cc2c3c(c1)N(c1cc4c(cc1-c1cccc5c1oc1ccccc15)oc1ccccc14)c1cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc1B3c1ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc1N2c1cc2c(cc1-c1cccc3c1oc1ccccc13)oc1ccccc12.

What is the InChIKey of 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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 CTMDUXSCSITEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H67BN4O4/c1-106(2,3)66-56-95-103-96(57-66)111(92-59-84-76-29-11-17-39-98(76)113-102(84)61-82(92)80-33-21-31-78-74-27-9-19-41-100(74)115-105(78)80)94-55-65(63-44-50-68(51-45-63)109-89-36-14-6-24-71(89)72-25-7-15-37-90(72)109)47-53-86(94)107(103)85-52-46-64(62-42-48-67(49-43-62)108-87-34-12-4-22-69(87)70-23-5-13-35-88(70)108)54-93(85)110(95)91-58-83-75-28-10-16-38-97(75)112-101(83)60-81(91)79-32-20-30-77-73-26-8-18-40-99(73)114-104(77)79/h4-61H,1-3H3.

What are the key properties of 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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 1471.54 g/mol, XLogP of 27.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-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 177067429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).