27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

C54H30BNO2S2 — CID 171449831

About 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 171449831) has the molecular formula C54H30BNO2S2 and a molecular weight of 799.79 g/mol. Its IUPAC name is 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• PubChem CID: 171449831
• Molecular Formula: C54H30BNO2S2
• Molecular Weight: 799.79 g/mol
• Exact Mass: 799.18
• IUPAC Name: 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• SMILES: c1ccc(-c2ccc3c(c2)Sc2cc(-n4c5ccccc5c5c6oc7ccccc7c6c6oc7ccccc7c6c54)cc4c2B3c2ccc(-c3ccccc3)cc2S4)cc1
• InChI: InChI=1S/C54H30BNO2S2/c1-3-13-31(14-4-1)33-23-25-39-44(27-33)59-46-29-35(30-47-51(46)55(39)40-26-24-34(28-45(40)60-47)32-15-5-2-6-16-32)56-41-20-10-7-17-36(41)48-52(56)49-37-18-8-11-21-42(37)57-54(49)50-38-19-9-12-22-43(38)58-53(48)50/h1-30H
• InChIKey: KZPATVKFKMHADL-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 31.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.79
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The IUPAC name of 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (CID 171449831) is 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

What is the SMILES notation for 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The canonical SMILES for 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is c1ccc(-c2ccc3c(c2)Sc2cc(-n4c5ccccc5c5c6oc7ccccc7c6c6oc7ccccc7c6c54)cc4c2B3c2ccc(-c3ccccc3)cc2S4)cc1.

What is the InChIKey of 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The InChIKey is KZPATVKFKMHADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30BNO2S2/c1-3-13-31(14-4-1)33-23-25-39-44(27-33)59-46-29-35(30-47-51(46)55(39)40-26-24-34(28-45(40)60-47)32-15-5-2-6-16-32)56-41-20-10-7-17-36(41)48-52(56)49-37-18-8-11-21-42(37)57-54(49)50-38-19-9-12-22-43(38)58-53(48)50/h1-30H.

What are the key properties of 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene has a molecular weight of 799.79 g/mol, XLogP of 13.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(5,17-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,18-dioxa-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 171449831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).