8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C37H35B2N — CID 153424625

IUPAC8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCc1ccc2c(c1)B(c1c(C)cccc1C)c1cc(C)cc3c1N2c1ccc(C)cc1B3c1c(C)cccc1C
InChIInChI=1S/C37H35B2N/c1-22-14-16-33-29(18-22)38(35-25(4)10-8-11-26(35)5)31-20-24(3)21-32-37(31)40(33)34-17-15-23(2)19-30(34)39(32)36-27(6)12-9-13-28(36)7/h8-21H,1-7H3
InChIKeyAJYDJVRKYTUQJY-UHFFFAOYSA-N
MW515.32 g/mol
LogP4.97
Rot. Bonds2

About 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[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 153424625) has the molecular formula C37H35B2N and a molecular weight of 515.32 g/mol. Its IUPAC name is 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[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 Name8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID153424625
Molecular FormulaC37H35B2N
Molecular Weight515.32 g/mol
Exact Mass515.30
IUPAC Name8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCc1ccc2c(c1)B(c1c(C)cccc1C)c1cc(C)cc3c1N2c1ccc(C)cc1B3c1c(C)cccc1C
InChIInChI=1S/C37H35B2N/c1-22-14-16-33-29(18-22)38(35-25(4)10-8-11-26(35)5)31-20-24(3)21-32-37(31)40(33)34-17-15-23(2)19-30(34)39(32)36-27(6)12-9-13-28(36)7/h8-21H,1-7H3
InChIKeyAJYDJVRKYTUQJY-UHFFFAOYSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.32
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[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 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 153424625) is 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[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 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[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 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccc2c(c1)B(c1c(C)cccc1C)c1cc(C)cc3c1N2c1ccc(C)cc1B3c1c(C)cccc1C.
What is the InChIKey of 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[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 AJYDJVRKYTUQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35B2N/c1-22-14-16-33-29(18-22)38(35-25(4)10-8-11-26(35)5)31-20-24(3)21-32-37(31)40(33)34-17-15-23(2)19-30(34)39(32)36-27(6)12-9-13-28(36)7/h8-21H,1-7H3.
What are the key properties of 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[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 515.32 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-bis(2,6-dimethylphenyl)-5,11,17-trimethyl-1-aza-8,14-diborapentacyclo[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 153424625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).