23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene

C51H33BN2OS — CID 174016064

About 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene

23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene (PubChem CID 174016064) has the molecular formula C51H33BN2OS and a molecular weight of 732.72 g/mol. Its IUPAC name is 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene
• PubChem CID: 174016064
• Molecular Formula: C51H33BN2OS
• Molecular Weight: 732.72 g/mol
• Exact Mass: 732.24
• IUPAC Name: 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(N3B4c5cccc6c5N(c5cc7oc8ccccc8c7c(c54)-c4cc5ccccc5cc43)C3Sc4ccccc4C63)cc21
• InChI: InChI=1S/C51H33BN2OS/c1-51(2)37-18-8-5-14-31(37)32-23-22-30(26-38(32)51)54-40-25-29-13-4-3-12-28(29)24-36(40)47-46-33-15-6-9-20-42(33)55-43(46)27-41-48(47)52(54)39-19-11-17-35-45-34-16-7-10-21-44(34)56-50(45)53(41)49(35)39/h3-27,45,50H,1-2H3
• InChIKey: ZUWPQAXCRSKECF-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.72
LogP ≤ 5	12.00
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 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene?

The IUPAC name of 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene (CID 174016064) is 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene.

What is the SMILES notation for 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene?

The canonical SMILES for 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene is CC1(C)c2ccccc2-c2ccc(N3B4c5cccc6c5N(c5cc7oc8ccccc8c7c(c54)-c4cc5ccccc5cc43)C3Sc4ccccc4C63)cc21.

What is the InChIKey of 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene?

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

What are the key properties of 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene?

23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene has a molecular weight of 732.72 g/mol, XLogP of 12.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(9,9-dimethylfluoren-2-yl)-4-oxa-37-thia-23,39-diaza-24-boraundecacyclo[22.15.1.125,29.03,11.05,10.012,40.013,22.015,20.030,38.031,36.039,41]hentetraconta-1,3(11),5,7,9,12(40),13,15,17,19,21,25(41),26,28,31,33,35-heptadecaene is sourced from PubChem (CID 174016064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).