5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C70H76BN3O3 — CID 161050863

About 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 161050863) has the molecular formula C70H76BN3O3 and a molecular weight of 1018.21 g/mol. Its IUPAC name is 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 161050863
• Molecular Formula: C70H76BN3O3
• Molecular Weight: 1018.21 g/mol
• Exact Mass: 1017.60
• IUPAC Name: 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5Oc5ccccc54)cc4c3B(c3oc5c(C(C)(C)C)cc(C(C)(C)C)cc5c32)c2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C70H76BN3O3/c1-65(2,3)41-27-31-45(32-28-41)73-54-39-47(72-52-23-19-21-25-56(52)75-57-26-22-20-24-53(57)72)40-55-58(54)71(63-59(73)48-35-43(67(7,8)9)37-50(61(48)76-63)69(13,14)15)64-60(74(55)46-33-29-42(30-34-46)66(4,5)6)49-36-44(68(10,11)12)38-51(62(49)77-64)70(16,17)18/h19-40H,1-18H3
• InChIKey: GVAFTFOLAHDERH-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 45.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.21
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 161050863) is 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5Oc5ccccc54)cc4c3B(c3oc5c(C(C)(C)C)cc(C(C)(C)C)cc5c32)c2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is GVAFTFOLAHDERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76BN3O3/c1-65(2,3)41-27-31-45(32-28-41)73-54-39-47(72-52-23-19-21-25-56(52)75-57-26-22-20-24-53(57)72)40-55-58(54)71(63-59(73)48-35-43(67(7,8)9)37-50(61(48)76-63)69(13,14)15)64-60(74(55)46-33-29-42(30-34-46)66(4,5)6)49-36-44(68(10,11)12)38-51(62(49)77-64)70(16,17)18/h19-40H,1-18H3.

What are the key properties of 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 1018.21 g/mol, XLogP of 18.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-phenoxazin-10-yl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 161050863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).