7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole

C52H40BNO2 — CID 163456454

About 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole

7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole (PubChem CID 163456454) has the molecular formula C52H40BNO2 and a molecular weight of 721.71 g/mol. Its IUPAC name is 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole
• PubChem CID: 163456454
• Molecular Formula: C52H40BNO2
• Molecular Weight: 721.71 g/mol
• Exact Mass: 721.32
• IUPAC Name: 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)Oc2cc(-n4c5ccccc5c5c6ccccc6ccc54)cc4c2B3c2ccc(-c3c(C)cc(C)cc3C)cc2O4)c(C)c1
• InChI: InChI=1S/C52H40BNO2/c1-29-21-31(3)49(32(4)22-29)36-15-18-41-45(25-36)55-47-27-38(54-43-14-10-9-13-40(43)51-39-12-8-7-11-35(39)17-20-44(51)54)28-48-52(47)53(41)42-19-16-37(26-46(42)56-48)50-33(5)23-30(2)24-34(50)6/h7-28H,1-6H3
• InChIKey: BKXNFJIECJRGHD-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole?

The IUPAC name of 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole (CID 163456454) is 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole.

What is the SMILES notation for 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole?

The canonical SMILES for 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole is Cc1cc(C)c(-c2ccc3c(c2)Oc2cc(-n4c5ccccc5c5c6ccccc6ccc54)cc4c2B3c2ccc(-c3c(C)cc(C)cc3C)cc2O4)c(C)c1.

What is the InChIKey of 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole?

The InChIKey is BKXNFJIECJRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40BNO2/c1-29-21-31(3)49(32(4)22-29)36-15-18-41-45(25-36)55-47-27-38(54-43-14-10-9-13-40(43)51-39-12-8-7-11-35(39)17-20-44(51)54)28-48-52(47)53(41)42-19-16-37(26-46(42)56-48)50-33(5)23-30(2)24-34(50)6/h7-28H,1-6H3.

What are the key properties of 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole?

7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole has a molecular weight of 721.71 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5,17-bis(2,4,6-trimethylphenyl)-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]benzo[c]carbazole is sourced from PubChem (CID 163456454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).