15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene

C49H35BN2O2 — CID 174125422

About 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene

15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene (PubChem CID 174125422) has the molecular formula C49H35BN2O2 and a molecular weight of 694.64 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
• PubChem CID: 174125422
• Molecular Formula: C49H35BN2O2
• Molecular Weight: 694.64 g/mol
• Exact Mass: 694.28
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4oc5ccccc5c4cc1B3n1c3oc4ccccc4c3c3cccc-2c31
• InChI: InChI=1S/C49H35BN2O2/c1-28-23-37-32-17-12-18-34-45-33-16-9-11-20-43(33)54-48(45)52(47(32)34)50-38-26-36-31-15-8-10-19-42(31)53-44(36)27-40(38)51(41(24-28)46(37)50)39-22-21-30(49(2,3)4)25-35(39)29-13-6-5-7-14-29/h5-27H,1-4H3
• InChIKey: NQLZAFMVAZPNIH-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.64
LogP ≤ 5	12.13
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 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene (CID 174125422) is 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4oc5ccccc5c4cc1B3n1c3oc4ccccc4c3c3cccc-2c31.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

The InChIKey is NQLZAFMVAZPNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35BN2O2/c1-28-23-37-32-17-12-18-34-45-33-16-9-11-20-43(33)54-48(45)52(47(32)34)50-38-26-36-31-15-8-10-19-42(31)53-44(36)27-40(38)51(41(24-28)46(37)50)39-22-21-30(49(2,3)4)25-35(39)29-13-6-5-7-14-29/h5-27H,1-4H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene?

15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene has a molecular weight of 694.64 g/mol, XLogP of 12.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11,33-dioxa-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,12.05,10.016,36.026,34.027,32.035,37]heptatriaconta-2,4(12),5,7,9,13,16,18,20(36),21,23,25(37),26(34),27,29,31-hexadecaene is sourced from PubChem (CID 174125422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).