9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole

About 9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole

9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole (PubChem CID 164771923) has the molecular formula C47H28BN3O2 and a molecular weight of 677.57 g/mol. Its IUPAC name is 9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name	9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole
PubChem CID	164771923
Molecular Formula	C47H28BN3O2
Molecular Weight	677.57 g/mol
Exact Mass	677.23
IUPAC Name	9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole
SMILES	c1ccc2c(c1)Oc1cc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)c3)cc3c1B2Oc1ccccc1-3
InChI	InChI=1S/C47H28BN3O2/c1-7-19-38-31(13-1)32-14-2-8-20-39(32)50(38)45-27-30(28-46(49-45)51-40-21-9-3-15-33(40)34-16-4-10-22-41(34)51)29-25-36-35-17-5-11-23-42(35)53-48-37-18-6-12-24-43(37)52-44(26-29)47(36)48/h1-28H
InChIKey	IIHWMUDUAFDFBC-UHFFFAOYSA-N
XLogP	10.21
TPSA	41.21 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.57
LogP ≤ 5	10.21
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-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole?

The IUPAC name of 9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole (CID 164771923) is 9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole.

What is the SMILES notation for 9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole?

The canonical SMILES for 9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole is c1ccc2c(c1)Oc1cc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)c3)cc3c1B2Oc1ccccc1-3.

What is the InChIKey of 9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole?

The InChIKey is IIHWMUDUAFDFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28BN3O2/c1-7-19-38-31(13-1)32-14-2-8-20-39(32)50(38)45-27-30(28-46(49-45)51-40-21-9-3-15-33(40)34-16-4-10-22-41(34)51)29-25-36-35-17-5-11-23-42(35)53-48-37-18-6-12-24-43(37)52-44(26-29)47(36)48/h1-28H.

What are the key properties of 9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole?

9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole has a molecular weight of 677.57 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-carbazol-9-yl-4-(8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaen-11-yl)-2-pyridinyl]carbazole is sourced from PubChem (CID 164771923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).