4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile

C45H30BNO2 — CID 163914718

About 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile

4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile (PubChem CID 163914718) has the molecular formula C45H30BNO2 and a molecular weight of 627.55 g/mol. Its IUPAC name is 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile
• PubChem CID: 163914718
• Molecular Formula: C45H30BNO2
• Molecular Weight: 627.55 g/mol
• Exact Mass: 627.24
• IUPAC Name: 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile
• SMILES: Cc1ccccc1-c1ccc2c(c1)Oc1cc(-c3cccc(-c4ccc(C#N)cc4)c3)cc3c1B2c1ccc(-c2ccccc2C)cc1O3
• InChI: InChI=1S/C45H30BNO2/c1-28-8-3-5-12-37(28)34-18-20-39-41(23-34)48-43-25-36(33-11-7-10-32(22-33)31-16-14-30(27-47)15-17-31)26-44-45(43)46(39)40-21-19-35(24-42(40)49-44)38-13-6-4-9-29(38)2/h3-26H,1-2H3
• InChIKey: QVFNPUUFQWKRGB-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	9.57
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 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile?

The IUPAC name of 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile (CID 163914718) is 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile.

What is the SMILES notation for 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile?

The canonical SMILES for 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)Oc1cc(-c3cccc(-c4ccc(C#N)cc4)c3)cc3c1B2c1ccc(-c2ccccc2C)cc1O3.

What is the InChIKey of 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile?

The InChIKey is QVFNPUUFQWKRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30BNO2/c1-28-8-3-5-12-37(28)34-18-20-39-41(23-34)48-43-25-36(33-11-7-10-32(22-33)31-16-14-30(27-47)15-17-31)26-44-45(43)46(39)40-21-19-35(24-42(40)49-44)38-13-6-4-9-29(38)2/h3-26H,1-2H3.

What are the key properties of 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile?

4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile has a molecular weight of 627.55 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5,17-bis(2-methylphenyl)-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]phenyl]benzonitrile is sourced from PubChem (CID 163914718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).