16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene

C60H36B2N2O2S2 — CID 162738866

About 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene

16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene (PubChem CID 162738866) has the molecular formula C60H36B2N2O2S2 and a molecular weight of 902.72 g/mol. Its IUPAC name is 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene.

Molecular Properties

• Compound Name: 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene
• PubChem CID: 162738866
• Molecular Formula: C60H36B2N2O2S2
• Molecular Weight: 902.72 g/mol
• Exact Mass: 902.24
• IUPAC Name: 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene
• SMILES: c1ccc(N2c3ccccc3B3Oc4ccccc4-c4c3c2cc2sc3ccccc3c42)cc1.c1ccc(N2c3ccccc3B3Oc4ccccc4-c4cc5c(sc6ccccc65)c2c43)cc1
• InChI: InChI=1S/2C30H18BNOS/c1-2-10-19(11-3-1)32-25-15-7-6-14-24(25)31-28-22(20-12-4-8-16-26(20)33-31)18-23-21-13-5-9-17-27(21)34-30(23)29(28)32;1-2-10-19(11-3-1)32-23-15-7-6-14-22(23)31-30-24(32)18-27-28(21-13-5-9-17-26(21)34-27)29(30)20-12-4-8-16-25(20)33-31/h2*1-18H
• InChIKey: DYBFHXBVXZEJFZ-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 24.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.72
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene?

The IUPAC name of 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene (CID 162738866) is 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene.

What is the SMILES notation for 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene?

The canonical SMILES for 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene is c1ccc(N2c3ccccc3B3Oc4ccccc4-c4c3c2cc2sc3ccccc3c42)cc1.c1ccc(N2c3ccccc3B3Oc4ccccc4-c4cc5c(sc6ccccc65)c2c43)cc1.

What is the InChIKey of 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene?

The InChIKey is DYBFHXBVXZEJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H18BNOS/c1-2-10-19(11-3-1)32-25-15-7-6-14-24(25)31-28-22(20-12-4-8-16-26(20)33-31)18-23-21-13-5-9-17-27(21)34-30(23)29(28)32;1-2-10-19(11-3-1)32-23-15-7-6-14-22(23)31-30-24(32)18-27-28(21-13-5-9-17-26(21)34-27)29(30)20-12-4-8-16-25(20)33-31/h2*1-18H.

What are the key properties of 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene?

16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene has a molecular weight of 902.72 g/mol, XLogP of 14.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-phenyl-8-oxa-19-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10,12,14,17,20,22,24,26-dodecaene;16-phenyl-8-oxa-20-thia-16-aza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2,4,6,10,12,14,17,19(27),21,23,25-dodecaene is sourced from PubChem (CID 162738866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).