18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene

C50H41BN2O2 — CID 168794412

About 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene

18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene (PubChem CID 168794412) has the molecular formula C50H41BN2O2 and a molecular weight of 712.70 g/mol. Its IUPAC name is 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene.

Molecular Properties

• Compound Name: 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene
• PubChem CID: 168794412
• Molecular Formula: C50H41BN2O2
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.33
• IUPAC Name: 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3oc5c(ccc6oc7ccccc7c65)c3N4c3ccc(C(C)(C)C)cc3)c3c2ccc2ccccc32)cc1
• InChI: InChI=1S/C50H41BN2O2/c1-49(2,3)31-19-23-33(24-20-31)52-38-15-11-16-39-45(38)51(44-35-13-8-7-12-30(35)18-28-40(44)52)48-46(53(39)34-25-21-32(22-26-34)50(4,5)6)37-27-29-42-43(47(37)55-48)36-14-9-10-17-41(36)54-42/h7-29H,1-6H3
• InChIKey: SQLKKCUMMMOJQL-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene?

The IUPAC name of 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene (CID 168794412) is 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene.

What is the SMILES notation for 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene?

The canonical SMILES for 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3oc5c(ccc6oc7ccccc7c65)c3N4c3ccc(C(C)(C)C)cc3)c3c2ccc2ccccc32)cc1.

What is the InChIKey of 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene?

The InChIKey is SQLKKCUMMMOJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41BN2O2/c1-49(2,3)31-19-23-33(24-20-31)52-38-15-11-16-39-45(38)51(44-35-13-8-7-12-30(35)18-28-40(44)52)48-46(53(39)34-25-21-32(22-26-34)50(4,5)6)37-27-29-42-43(47(37)55-48)36-14-9-10-17-41(36)54-42/h7-29H,1-6H3.

What are the key properties of 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene?

18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene has a molecular weight of 712.70 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-bis(4-tert-butylphenyl)-3,12-dioxa-18,24-diaza-1-boranonacyclo[17.15.1.02,17.04,16.05,13.06,11.023,35.025,34.028,33]pentatriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(35),25(34),26,28,30,32-pentadecaene is sourced from PubChem (CID 168794412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).