11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene

C50H41BN2O2 — CID 153143361

About 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene

11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene (PubChem CID 153143361) has the molecular formula C50H41BN2O2 and a molecular weight of 712.70 g/mol. Its IUPAC name is 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene
• PubChem CID: 153143361
• Molecular Formula: C50H41BN2O2
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.33
• IUPAC Name: 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3oc5ccccc5c32)c2oc3ccc5ccccc5c3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C50H41BN2O2/c1-49(2,3)32-20-24-34(25-21-32)52-39-29-31-14-8-10-16-37(31)44-43(39)51(47-45(52)38-17-11-12-18-40(38)54-47)48-46(53(44)35-26-22-33(23-27-35)50(4,5)6)42-36-15-9-7-13-30(36)19-28-41(42)55-48/h7-29H,1-6H3
• InChIKey: VZAUKEHFYJCDCG-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 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene?

The IUPAC name of 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene (CID 153143361) is 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene.

What is the SMILES notation for 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene?

The canonical SMILES for 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene is CC(C)(C)c1ccc(N2c3cc4ccccc4c4c3B(c3oc5ccccc5c32)c2oc3ccc5ccccc5c3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene?

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

What are the key properties of 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene?

11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-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 11,21-bis(4-tert-butylphenyl)-3,33-dioxa-11,21-diaza-1-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.023,32.024,29]pentatriaconta-2(10),4,6,8,12,14,16,18,20(35),22(34),23(32),24,26,28,30-pentadecaene is sourced from PubChem (CID 153143361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).