26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione

C129H113B3N4O7S — CID 165037362

About 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione

26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione (PubChem CID 165037362) has the molecular formula C129H113B3N4O7S and a molecular weight of 1895.85 g/mol. Its IUPAC name is 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione.

Molecular Properties

• Compound Name: 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
• PubChem CID: 165037362
• Molecular Formula: C129H113B3N4O7S
• Molecular Weight: 1895.85 g/mol
• Exact Mass: 1894.86
• IUPAC Name: 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(=O)c5ccccc5n5c6ccccc6c(=O)c(c32)c45)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(=O)c5ccccc5n5c6ccccc6c(=O)c(c32)c45)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(=O)c5ccccc5n5c6ccccc6c(=O)c(c32)c45)c(C(C)C)c1
• InChI: InChI=1S/C47H41BN2O2.C41H36BNO3.C41H36BNO2S/c1-27(2)30-24-34(28(3)4)43(35(25-30)29(5)6)48-37-20-12-15-23-40(37)49(31-16-8-7-9-17-31)41-26-36-45-42(44(41)48)47(52)33-19-11-14-22-39(33)50(45)38-21-13-10-18-32(38)46(36)51;2*1-22(2)25-19-28(23(3)4)37(29(20-25)24(5)6)42-31-15-9-12-18-34(31)46-35-21-30-39-36(38(35)42)41(45)27-14-8-11-17-33(27)43(39)32-16-10-7-13-26(32)40(30)44/h7-29H,1-6H3;2*7-24H,1-6H3
• InChIKey: NOYDPYIKOMUGAF-UHFFFAOYSA-N
• XLogP: 24.68
• TPSA: 128.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.85
LogP ≤ 5	24.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The IUPAC name of 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione (CID 165037362) is 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione.

What is the SMILES notation for 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The canonical SMILES for 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione is CC(C)c1cc(C(C)C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(=O)c5ccccc5n5c6ccccc6c(=O)c(c32)c45)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(=O)c5ccccc5n5c6ccccc6c(=O)c(c32)c45)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(=O)c5ccccc5n5c6ccccc6c(=O)c(c32)c45)c(C(C)C)c1.

What is the InChIKey of 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The InChIKey is NOYDPYIKOMUGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41BN2O2.C41H36BNO3.C41H36BNO2S/c1-27(2)30-24-34(28(3)4)43(35(25-30)29(5)6)48-37-20-12-15-23-40(37)49(31-16-8-7-9-17-31)41-26-36-45-42(44(41)48)47(52)33-19-11-14-22-39(33)50(45)38-21-13-10-18-32(38)46(36)51;2*1-22(2)25-19-28(23(3)4)37(29(20-25)24(5)6)42-31-15-9-12-18-34(31)46-35-21-30-39-36(38(35)42)41(45)27-14-8-11-17-33(27)43(39)32-16-10-7-13-26(32)40(30)44/h7-29H,1-6H3;2*7-24H,1-6H3.

What are the key properties of 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione has a molecular weight of 1895.85 g/mol, XLogP of 24.68, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 26-phenyl-19-[2,4,6-tri(propan-2-yl)phenyl]-9,26-diaza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-oxa-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-[2,4,6-tri(propan-2-yl)phenyl]-26-thia-9-aza-19-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione is sourced from PubChem (CID 165037362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).