11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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 177067600) has the molecular formula C98H87BN4O2 and a molecular weight of 1363.61 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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	177067600
Molecular Formula	C98H87BN4O2
Molecular Weight	1363.61 g/mol
Exact Mass	1362.69
IUPAC Name	11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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(c1c(-c4ccccc4)ccc4oc5ccccc5c14)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)ccc2oc3ccccc3c12
InChI	InChI=1S/C98H87BN4O2/c1-94(2,3)60-34-44-77-71(50-60)72-51-61(95(4,5)6)35-45-78(72)100(77)65-38-42-75-81(56-65)102(92-67(58-26-18-16-19-27-58)40-48-87-89(92)69-30-22-24-32-85(69)104-87)83-54-64(98(13,14)15)55-84-91(83)99(75)76-43-39-66(101-79-46-36-62(96(7,8)9)52-73(79)74-53-63(97(10,11)12)37-47-80(74)101)57-82(76)103(84)93-68(59-28-20-17-21-29-59)41-49-88-90(93)70-31-23-25-33-86(70)105-88/h16-57H,1-15H3
InChIKey	HHGRVGKMTFTVTG-UHFFFAOYSA-N
XLogP	25.58
TPSA	42.62 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	105
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1363.61
LogP ≤ 5	25.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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 177067600) is 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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(c1c(-c4ccccc4)ccc4oc5ccccc5c14)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1N2c1c(-c2ccccc2)ccc2oc3ccccc3c12.

What is the InChIKey of 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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 HHGRVGKMTFTVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H87BN4O2/c1-94(2,3)60-34-44-77-71(50-60)72-51-61(95(4,5)6)35-45-78(72)100(77)65-38-42-75-81(56-65)102(92-67(58-26-18-16-19-27-58)40-48-87-89(92)69-30-22-24-32-85(69)104-87)83-54-64(98(13,14)15)55-84-91(83)99(75)76-43-39-66(101-79-46-36-62(96(7,8)9)52-73(79)74-53-63(97(10,11)12)37-47-80(74)101)57-82(76)103(84)93-68(59-28-20-17-21-29-59)41-49-88-90(93)70-31-23-25-33-86(70)105-88/h16-57H,1-15H3.

What are the key properties of 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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 1363.61 g/mol, XLogP of 25.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2-phenyldibenzofuran-1-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 177067600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).