16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene

C57H40BN5 — CID 155644563

About 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene

16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene (PubChem CID 155644563) has the molecular formula C57H40BN5 and a molecular weight of 805.79 g/mol. Its IUPAC name is 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene.

Molecular Properties

• Compound Name: 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene
• PubChem CID: 155644563
• Molecular Formula: C57H40BN5
• Molecular Weight: 805.79 g/mol
• Exact Mass: 805.34
• IUPAC Name: 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene
• SMILES: Cn1c2ccccc2c2cc3c(cc21)C(C)(C)c1cc2c(cc1N3c1ccc(B3c4ccccc4-c4ccc5c6cccnc6c6ncccc6c5c43)cc1)c1ccccc1n2C
• InChI: InChI=1S/C57H40BN5/c1-57(2)44-31-49-42(36-14-6-9-19-47(36)61(49)3)29-51(44)63(52-30-43-37-15-7-10-20-48(37)62(4)50(43)32-45(52)57)34-23-21-33(22-24-34)58-46-18-8-5-13-35(46)39-26-25-38-40-16-11-27-59-55(40)56-41(17-12-28-60-56)53(38)54(39)58/h5-32H,1-4H3
• InChIKey: KFWLTPYGABVVHZ-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.79
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene?

The IUPAC name of 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene (CID 155644563) is 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene.

What is the SMILES notation for 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene?

The canonical SMILES for 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene is Cn1c2ccccc2c2cc3c(cc21)C(C)(C)c1cc2c(cc1N3c1ccc(B3c4ccccc4-c4ccc5c6cccnc6c6ncccc6c5c43)cc1)c1ccccc1n2C.

What is the InChIKey of 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene?

The InChIKey is KFWLTPYGABVVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40BN5/c1-57(2)44-31-49-42(36-14-6-9-19-47(36)61(49)3)29-51(44)63(52-30-43-37-15-7-10-20-48(37)62(4)50(43)32-45(52)57)34-23-21-33(22-24-34)58-46-18-8-5-13-35(46)39-26-25-38-40-16-11-27-59-55(40)56-41(17-12-28-60-56)53(38)54(39)58/h5-32H,1-4H3.

What are the key properties of 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene?

16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene has a molecular weight of 805.79 g/mol, XLogP of 11.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(12,16,16,20-tetramethyl-2,12,20-triazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1(17),3(15),4,6,8,10,13,18,21,23,25,27-dodecaen-2-yl)phenyl]-6,9-diaza-16-borahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1,3,5,7,9,11,13,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 155644563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).