19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene

C42H36BClN2 — CID 171468836

About 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene

19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene (PubChem CID 171468836) has the molecular formula C42H36BClN2 and a molecular weight of 615.03 g/mol. Its IUPAC name is 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
• PubChem CID: 171468836
• Molecular Formula: C42H36BClN2
• Molecular Weight: 615.03 g/mol
• Exact Mass: 614.27
• IUPAC Name: 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3N2c2cccc(Cl)c2)-c2cccc3c4c5ccccc5ccc4n1c23
• InChI: InChI=1S/C42H36BClN2/c1-41(2,3)26-18-20-35-34(22-26)43-39-33(21-27(42(4,5)6)23-37(39)45(35)29-13-9-12-28(44)24-29)31-15-10-16-32-38-30-14-8-7-11-25(30)17-19-36(38)46(43)40(31)32/h7-24H,1-6H3
• InChIKey: XYZDNKKTQLXKLN-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.03
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

The IUPAC name of 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene (CID 171468836) is 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene.

What is the SMILES notation for 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

The canonical SMILES for 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene is CC(C)(C)c1ccc2c(c1)B1c3c(cc(C(C)(C)C)cc3N2c2cccc(Cl)c2)-c2cccc3c4c5ccccc5ccc4n1c23.

What is the InChIKey of 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

The InChIKey is XYZDNKKTQLXKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36BClN2/c1-41(2,3)26-18-20-35-34(22-26)43-39-33(21-27(42(4,5)6)23-37(39)45(35)29-13-9-12-28(44)24-29)31-15-10-16-32-38-30-14-8-7-11-25(30)17-19-36(38)46(43)40(31)32/h7-24H,1-6H3.

What are the key properties of 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?

19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene has a molecular weight of 615.03 g/mol, XLogP of 10.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene is sourced from PubChem (CID 171468836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).