9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole

About 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole

9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole (PubChem CID 167634808) has the molecular formula C78H80BN3O2 and a molecular weight of 1102.33 g/mol. Its IUPAC name is 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole.

Molecular Properties

Compound Name	9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole
PubChem CID	167634808
Molecular Formula	C78H80BN3O2
Molecular Weight	1102.33 g/mol
Exact Mass	1101.63
IUPAC Name	9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole
SMILES	CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)Oc1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1O3
InChI	InChI=1S/C78H80BN3O2/c1-73(2,3)45-19-29-62-54(35-45)55-36-46(74(4,5)6)20-30-63(55)80(62)51-25-27-60-68(41-51)83-70-43-53(82-66-33-23-49(77(13,14)15)39-58(66)59-40-50(78(16,17)18)24-34-67(59)82)44-71-72(70)79(60)61-28-26-52(42-69(61)84-71)81-64-31-21-47(75(7,8)9)37-56(64)57-38-48(76(10,11)12)22-32-65(57)81/h19-44H,1-18H3
InChIKey	YKURTMHCELMEMY-UHFFFAOYSA-N
XLogP	19.49
TPSA	33.25 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.33
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole?

The IUPAC name of 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole (CID 167634808) is 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole.

What is the SMILES notation for 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole?

The canonical SMILES for 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)Oc1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1O3.

What is the InChIKey of 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole?

The InChIKey is YKURTMHCELMEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H80BN3O2/c1-73(2,3)45-19-29-62-54(35-45)55-36-46(74(4,5)6)20-30-63(55)80(62)51-25-27-60-68(41-51)83-70-43-53(82-66-33-23-49(77(13,14)15)39-58(66)59-40-50(78(16,17)18)24-34-67(59)82)44-71-72(70)79(60)61-28-26-52(42-69(61)84-71)81-64-31-21-47(75(7,8)9)37-56(64)57-38-48(76(10,11)12)22-32-65(57)81/h19-44H,1-18H3.

What are the key properties of 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole?

9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole has a molecular weight of 1102.33 g/mol, XLogP of 19.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole is sourced from PubChem (CID 167634808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).