4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

About 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene

4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (PubChem CID 169018633) has the molecular formula C48H33BN2O4 and a molecular weight of 712.61 g/mol. Its IUPAC name is 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

Compound Name	4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
PubChem CID	169018633
Molecular Formula	C48H33BN2O4
Molecular Weight	712.61 g/mol
Exact Mass	712.25
IUPAC Name	4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
SMILES	CC1OC1Oc1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5cc(-c6ccc(OC7OC7C)cc6)cc(c52)B4c2cccc4c5ccccc5n-3c24)cc1
InChI	InChI=1S/C48H33BN2O4/c1-26-47(52-26)54-32-18-14-28(15-19-32)30-22-37-35-9-4-6-13-41(35)51-43-25-31(29-16-20-33(21-17-29)55-48-27(2)53-48)24-42-44(43)49(39(23-30)46(37)51)38-11-7-10-36-34-8-3-5-12-40(34)50(42)45(36)38/h3-27,47-48H,1-2H3
InChIKey	RMDWWFOBYBBCJN-UHFFFAOYSA-N
XLogP	8.60
TPSA	53.38 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.61
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The IUPAC name of 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene (CID 169018633) is 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene.

What is the SMILES notation for 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The canonical SMILES for 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is CC1OC1Oc1ccc(-c2cc3c4c(c2)-n2c5ccccc5c5cc(-c6ccc(OC7OC7C)cc6)cc(c52)B4c2cccc4c5ccccc5n-3c24)cc1.

What is the InChIKey of 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

The InChIKey is RMDWWFOBYBBCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BN2O4/c1-26-47(52-26)54-32-18-14-28(15-19-32)30-22-37-35-9-4-6-13-41(35)51-43-25-31(29-16-20-33(21-17-29)55-48-27(2)53-48)24-42-44(43)49(39(23-30)46(37)51)38-11-7-10-36-34-8-3-5-12-40(34)50(42)45(36)38/h3-27,47-48H,1-2H3.

What are the key properties of 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene?

4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 712.61 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,16-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169018633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).