9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole

C48H30BNO2 — CID 177103961

About 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole

9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole (PubChem CID 177103961) has the molecular formula C48H30BNO2 and a molecular weight of 663.59 g/mol. Its IUPAC name is 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
• PubChem CID: 177103961
• Molecular Formula: C48H30BNO2
• Molecular Weight: 663.59 g/mol
• Exact Mass: 663.24
• IUPAC Name: 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole
• SMILES: c1ccc(-c2cccc(-c3ccc4c(c3)B3Oc5ccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc5-c5cccc(c53)O4)c2)cc1
• InChI: InChI=1S/C48H30BNO2/c1-2-11-31(12-3-1)32-13-8-14-33(27-32)36-24-26-46-42(30-36)49-48-40(19-10-22-47(48)51-46)41-29-35(23-25-45(41)52-49)34-15-9-16-37(28-34)50-43-20-6-4-17-38(43)39-18-5-7-21-44(39)50/h1-30H
• InChIKey: XQFHUFZECQHCQG-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.59
LogP ≤ 5	11.06
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 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole (CID 177103961) is 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole is c1ccc(-c2cccc(-c3ccc4c(c3)B3Oc5ccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc5-c5cccc(c53)O4)c2)cc1.

What is the InChIKey of 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole?

The InChIKey is XQFHUFZECQHCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BNO2/c1-2-11-31(12-3-1)32-13-8-14-33(27-32)36-24-26-46-42(30-36)49-48-40(19-10-22-47(48)51-46)41-29-35(23-25-45(41)52-49)34-15-9-16-37(28-34)50-43-20-6-4-17-38(43)39-18-5-7-21-44(39)50/h1-30H.

What are the key properties of 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole?

9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole has a molecular weight of 663.59 g/mol, XLogP of 11.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-(3-phenylphenyl)-8,20-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-16-yl]phenyl]carbazole is sourced from PubChem (CID 177103961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).