27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C51H33BN2OS — CID 171449786

About 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 171449786) has the molecular formula C51H33BN2OS and a molecular weight of 732.72 g/mol. Its IUPAC name is 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• PubChem CID: 171449786
• Molecular Formula: C51H33BN2OS
• Molecular Weight: 732.72 g/mol
• Exact Mass: 732.24
• IUPAC Name: 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccccc3)c1c1c3ccccc3n(-c3cc4c5c(c3)Sc3ccccc3B5c3ccccc3O4)c21
• InChI: InChI=1S/C51H33BN2OS/c1-51(2)35-21-9-6-18-32(35)44-47(51)45-33-19-7-12-24-38(33)53(30-16-4-3-5-17-30)50(45)46-34-20-8-13-25-39(34)54(49(44)46)31-28-41-48-43(29-31)56-42-27-15-11-23-37(42)52(48)36-22-10-14-26-40(36)55-41/h3-29H,1-2H3
• InChIKey: XGRJBEDWMOSGBN-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 19.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.72
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The IUPAC name of 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 171449786) is 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

What is the SMILES notation for 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The canonical SMILES for 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is CC1(C)c2ccccc2-c2c1c1c3ccccc3n(-c3ccccc3)c1c1c3ccccc3n(-c3cc4c5c(c3)Sc3ccccc3B5c3ccccc3O4)c21.

What is the InChIKey of 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

The InChIKey is XGRJBEDWMOSGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33BN2OS/c1-51(2)35-21-9-6-18-32(35)44-47(51)45-33-19-7-12-24-38(33)53(30-16-4-3-5-17-30)50(45)46-34-20-8-13-25-39(34)54(49(44)46)31-28-41-48-43(29-31)56-42-27-15-11-23-37(42)52(48)36-22-10-14-26-40(36)55-41/h3-29H,1-2H3.

What are the key properties of 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?

27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 732.72 g/mol, XLogP of 11.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 27,27-dimethyl-18-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 171449786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).