9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene

C48H35BN2O — CID 174140050

About 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene

9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene (PubChem CID 174140050) has the molecular formula C48H35BN2O and a molecular weight of 666.63 g/mol. Its IUPAC name is 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene.

Molecular Properties

• Compound Name: 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene
• PubChem CID: 174140050
• Molecular Formula: C48H35BN2O
• Molecular Weight: 666.63 g/mol
• Exact Mass: 666.28
• IUPAC Name: 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene
• SMILES: CC1(C)c2ccccc2-c2c1cc1c3c2-c2ccc4oc5ccccc5c4c2N(c2ccccc2)B3c2cccc3c2N1c1ccccc1C3(C)C
• InChI: InChI=1S/C48H35BN2O/c1-47(2)32-19-10-8-17-29(32)41-35(47)27-38-44-43(41)31-25-26-40-42(30-18-9-13-24-39(30)52-40)45(31)51(28-15-6-5-7-16-28)49(44)36-22-14-21-34-46(36)50(38)37-23-12-11-20-33(37)48(34,3)4/h5-27H,1-4H3
• InChIKey: PCIQXXPKMHWZPX-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.63
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

The IUPAC name of 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene (CID 174140050) is 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene.

What is the SMILES notation for 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

The canonical SMILES for 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene is CC1(C)c2ccccc2-c2c1cc1c3c2-c2ccc4oc5ccccc5c4c2N(c2ccccc2)B3c2cccc3c2N1c1ccccc1C3(C)C.

What is the InChIKey of 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

The InChIKey is PCIQXXPKMHWZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35BN2O/c1-47(2)32-19-10-8-17-29(32)41-35(47)27-38-44-43(41)31-25-26-40-42(30-18-9-13-24-39(30)52-40)45(31)51(28-15-6-5-7-16-28)49(44)36-22-14-21-34-46(36)50(38)37-23-12-11-20-33(37)48(34,3)4/h5-27H,1-4H3.

What are the key properties of 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene?

9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene has a molecular weight of 666.63 g/mol, XLogP of 11.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,20,20-tetramethyl-27-phenyl-36-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.03,8.012,41.014,19.028,40.029,37.030,35.025,42]dotetraconta-1,3,5,7,10,12(41),14,16,18,21,23,25(42),28(40),29(37),30,32,34,38-octadecaene is sourced from PubChem (CID 174140050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).