4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

About 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 158105180) has the molecular formula C52H47BN4O and a molecular weight of 754.79 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name	4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID	158105180
Molecular Formula	C52H47BN4O
Molecular Weight	754.79 g/mol
Exact Mass	754.38
IUPAC Name	4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILES	CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)(C)C)ccn5)ccc4Oc4cccc(c42)N3c2ccccc2)nc2ccccc21
InChI	InChI=1S/C52H47BN4O/c1-32(2)38-17-13-18-39(33(3)4)50(38)57-45-20-12-11-19-42(45)55-51(57)35-23-25-44-40(30-35)53-41-29-34(43-31-36(27-28-54-43)52(5,6)7)24-26-47(41)58-48-22-14-21-46(49(48)53)56(44)37-15-9-8-10-16-37/h8-33H,1-7H3
InChIKey	XIKHOOAHODIXAJ-UHFFFAOYSA-N
XLogP	11.70
TPSA	43.18 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.79
LogP ≤ 5	11.70
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 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 158105180) is 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3c(c2)B2c4cc(-c5cc(C(C)(C)C)ccn5)ccc4Oc4cccc(c42)N3c2ccccc2)nc2ccccc21.

What is the InChIKey of 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is XIKHOOAHODIXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47BN4O/c1-32(2)38-17-13-18-39(33(3)4)50(38)57-45-20-12-11-19-42(45)55-51(57)35-23-25-44-40(30-35)53-41-29-34(43-31-36(27-28-54-43)52(5,6)7)24-26-47(41)58-48-22-14-21-46(49(48)53)56(44)37-15-9-8-10-16-37/h8-33H,1-7H3.

What are the key properties of 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 754.79 g/mol, XLogP of 11.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 158105180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).