3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene

C43H25BN4O — CID 177278960

About 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene

3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene (PubChem CID 177278960) has the molecular formula C43H25BN4O and a molecular weight of 624.51 g/mol. Its IUPAC name is 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene.

Molecular Properties

• Compound Name: 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene
• PubChem CID: 177278960
• Molecular Formula: C43H25BN4O
• Molecular Weight: 624.51 g/mol
• Exact Mass: 624.21
• IUPAC Name: 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene
• SMILES: c1ccc(N2c3cccc4c3B(c3oc5ccccc5c32)c2c3c(cc5c6cnccc6n-4c25)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C43H25BN4O/c1-3-12-26(13-4-1)46-33-18-9-7-16-28(33)30-24-31-32-25-45-23-22-34(32)48-36-20-11-19-35-38(36)44(39(40(30)46)41(31)48)43-42(29-17-8-10-21-37(29)49-43)47(35)27-14-5-2-6-15-27/h1-25H
• InChIKey: VGEFIZXZCMZBOC-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 39.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.51
LogP ≤ 5	8.63
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 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene?

The IUPAC name of 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene (CID 177278960) is 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene.

What is the SMILES notation for 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene?

The canonical SMILES for 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene is c1ccc(N2c3cccc4c3B(c3oc5ccccc5c32)c2c3c(cc5c6cnccc6n-4c25)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene?

The InChIKey is VGEFIZXZCMZBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25BN4O/c1-3-12-26(13-4-1)46-33-18-9-7-16-28(33)30-24-31-32-25-45-23-22-34(32)48-36-20-11-19-35-38(36)44(39(40(30)46)41(31)48)43-42(29-17-8-10-21-37(29)49-43)47(35)27-14-5-2-6-15-27/h1-25H.

What are the key properties of 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene?

3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene has a molecular weight of 624.51 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,25-diphenyl-33-oxa-3,15,19,25-tetraza-35-boradecacyclo[17.16.1.120,24.02,10.04,9.012,36.013,18.026,34.027,32.035,37]heptatriaconta-1,4,6,8,10,12(36),13(18),14,16,20(37),21,23,26(34),27,29,31-hexadecaene is sourced from PubChem (CID 177278960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).