9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole

About 9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole

9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole (PubChem CID 163492448) has the molecular formula C66H41BN2O3 and a molecular weight of 920.88 g/mol. Its IUPAC name is 9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole.

Molecular Properties

Compound Name	9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole
PubChem CID	163492448
Molecular Formula	C66H41BN2O3
Molecular Weight	920.88 g/mol
Exact Mass	920.32
IUPAC Name	9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole
SMILES	c1ccc(-c2ccccc2Oc2cc3c4c(c2)Oc2cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc2B4c2ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc2O3)cc1
InChI	InChI=1S/C66H41BN2O3/c1-4-18-42(19-5-1)48-24-12-15-33-59(48)70-47-40-62-66-63(41-47)72-61-39-44(50-28-17-32-58-65(50)52-26-11-14-30-56(52)69(58)46-22-8-3-9-23-46)35-37-54(61)67(66)53-36-34-43(38-60(53)71-62)49-27-16-31-57-64(49)51-25-10-13-29-55(51)68(57)45-20-6-2-7-21-45/h1-41H
InChIKey	CNUXTHBAPGUXDL-UHFFFAOYSA-N
XLogP	15.40
TPSA	37.55 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.88
LogP ≤ 5	15.40
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-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole?

The IUPAC name of 9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole (CID 163492448) is 9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole.

What is the SMILES notation for 9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole?

The canonical SMILES for 9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole is c1ccc(-c2ccccc2Oc2cc3c4c(c2)Oc2cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)ccc2B4c2ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc2O3)cc1.

What is the InChIKey of 9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole?

The InChIKey is CNUXTHBAPGUXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41BN2O3/c1-4-18-42(19-5-1)48-24-12-15-33-59(48)70-47-40-62-66-63(41-47)72-61-39-44(50-28-17-32-58-65(50)52-26-11-14-30-56(52)69(58)46-22-8-3-9-23-46)35-37-54(61)67(66)53-36-34-43(38-60(53)71-62)49-27-16-31-57-64(49)51-25-10-13-29-55(51)68(57)45-20-6-2-7-21-45/h1-41H.

What are the key properties of 9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole?

9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole has a molecular weight of 920.88 g/mol, XLogP of 15.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-4-[17-(9-phenylcarbazol-4-yl)-11-(2-phenylphenoxy)-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-5-yl]carbazole is sourced from PubChem (CID 163492448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).