15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

C72H80BN3O2 — CID 167372781

About 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167372781) has the molecular formula C72H80BN3O2 and a molecular weight of 1030.26 g/mol. Its IUPAC name is 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167372781
• Molecular Formula: C72H80BN3O2
• Molecular Weight: 1030.26 g/mol
• Exact Mass: 1029.63
• IUPAC Name: 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(N6c8ccccc8Oc8cc(C(C)(C)C)ccc86)cc2c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C72H80BN3O2/c1-66(2,3)43-22-27-46(28-23-43)74-57-41-52-51(70(12,13)33-34-71(52,14)15)40-54(57)73-63-58(74)37-48(75-55-20-18-19-21-60(55)77-62-36-45(68(7,8)9)26-31-56(62)75)38-59(63)76(47-29-24-44(25-30-47)67(4,5)6)64-49-39-50-53(42-61(49)78-65(64)73)72(16,17)35-32-69(50,10)11/h18-31,36-42H,32-35H2,1-17H3
• InChIKey: ZORNKVAVLKOFOH-UHFFFAOYSA-N
• XLogP: 18.68
• TPSA: 32.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.26
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (CID 167372781) is 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(N6c8ccccc8Oc8cc(C(C)(C)C)ccc86)cc2c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is ZORNKVAVLKOFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80BN3O2/c1-66(2,3)43-22-27-46(28-23-43)74-57-41-52-51(70(12,13)33-34-71(52,14)15)40-54(57)73-63-58(74)37-48(75-55-20-18-19-21-60(55)77-62-36-45(68(7,8)9)26-31-56(62)75)38-59(63)76(47-29-24-44(25-30-47)67(4,5)6)64-49-39-50-53(42-61(49)78-65(64)73)72(16,17)35-32-69(50,10)11/h18-31,36-42H,32-35H2,1-17H3.

What are the key properties of 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 1030.26 g/mol, XLogP of 18.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(3-tert-butylphenoxazin-10-yl)-12,18-bis(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167372781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).