2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole

About 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole

2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 177263814) has the molecular formula C51H51BN2O2 and a molecular weight of 734.79 g/mol. Its IUPAC name is 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name	2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
PubChem CID	177263814
Molecular Formula	C51H51BN2O2
Molecular Weight	734.79 g/mol
Exact Mass	734.40
IUPAC Name	2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
SMILES	CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc(-c3cc4c5c(c3)Oc3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3O4)cc2)nc2ccccc21
InChI	InChI=1S/C51H51BN2O2/c1-30(2)37-14-13-15-38(31(3)4)48(37)54-42-17-12-11-16-41(42)53-49(54)33-20-18-32(19-21-33)34-26-45-47-46(27-34)56-44-25-23-36(51(8,9)10)29-40(44)52(47)39-28-35(50(5,6)7)22-24-43(39)55-45/h11-31H,1-10H3
InChIKey	ZJHGKBVFYANVJQ-UHFFFAOYSA-N
XLogP	11.93
TPSA	36.28 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.79
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole?

The IUPAC name of 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole (CID 177263814) is 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc(-c3cc4c5c(c3)Oc3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3O4)cc2)nc2ccccc21.

What is the InChIKey of 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole?

The InChIKey is ZJHGKBVFYANVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51BN2O2/c1-30(2)37-14-13-15-38(31(3)4)48(37)54-42-17-12-11-16-41(42)53-49(54)33-20-18-32(19-21-33)34-26-45-47-46(27-34)56-44-25-23-36(51(8,9)10)29-40(44)52(47)39-28-35(50(5,6)7)22-24-43(39)55-45/h11-31H,1-10H3.

What are the key properties of 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole?

2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 734.79 g/mol, XLogP of 11.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,18-ditert-butyl-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]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 177263814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).