20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene

C63H47BN2OS — CID 174128560

About 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene

20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene (PubChem CID 174128560) has the molecular formula C63H47BN2OS and a molecular weight of 890.96 g/mol. Its IUPAC name is 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene.

Molecular Properties

• Compound Name: 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene
• PubChem CID: 174128560
• Molecular Formula: C63H47BN2OS
• Molecular Weight: 890.96 g/mol
• Exact Mass: 890.35
• IUPAC Name: 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C6(c5ccccc5)c5ccccc5)c5cc6c(sc7ccccc76)c(c54)-c4cc5oc6ccccc6c5cc43)ccc21
• InChI: InChI=1S/C63H47BN2OS/c1-61(2)32-33-62(3,4)49-34-40(30-31-46(49)61)66-52-35-43-41-22-11-15-28-54(41)67-55(43)37-45(52)57-58-53(36-44-42-23-12-16-29-56(42)68-60(44)57)65-51-27-14-13-24-47(51)63(38-18-7-5-8-19-38,39-20-9-6-10-21-39)48-25-17-26-50(59(48)65)64(58)66/h5-31,34-37H,32-33H2,1-4H3
• InChIKey: NCCGARQVSYBIFQ-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.96
LogP ≤ 5	15.71
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 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene?

The IUPAC name of 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene (CID 174128560) is 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene.

What is the SMILES notation for 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene?

The canonical SMILES for 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene is CC1(C)CCC(C)(C)c2cc(N3B4c5cccc6c5N(c5ccccc5C6(c5ccccc5)c5ccccc5)c5cc6c(sc7ccccc76)c(c54)-c4cc5oc6ccccc6c5cc43)ccc21.

What is the InChIKey of 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene?

The InChIKey is NCCGARQVSYBIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47BN2OS/c1-61(2)32-33-62(3,4)49-34-40(30-31-46(49)61)66-52-35-43-41-22-11-15-28-54(41)67-55(43)37-45(52)57-58-53(36-44-42-23-12-16-29-56(42)68-60(44)57)65-51-27-14-13-24-47(51)63(38-18-7-5-8-19-38,39-20-9-6-10-21-39)48-25-17-26-50(59(48)65)64(58)66/h5-31,34-37H,32-33H2,1-4H3.

What are the key properties of 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene?

20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene has a molecular weight of 890.96 g/mol, XLogP of 15.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-diphenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-37-oxa-3-thia-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.031,36.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,31,33,35,38-octadecaene is sourced from PubChem (CID 174128560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).