3,3,20,20-tetramethyl-27-phenyl-37-oxa-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

C48H35BN2O — CID 174140052

About 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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

3,3,20,20-tetramethyl-27-phenyl-37-oxa-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 174140052) has the molecular formula C48H35BN2O and a molecular weight of 666.63 g/mol. Its IUPAC name is 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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: 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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: 174140052
• Molecular Formula: C48H35BN2O
• Molecular Weight: 666.63 g/mol
• Exact Mass: 666.28
• IUPAC Name: 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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)c2ccccc2N2c3cc4c(c5c3B(c3cccc1c32)N(c1ccccc1)c1cc2c(cc1-5)oc1ccccc12)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C48H35BN2O/c1-47(2)35-20-11-12-23-38(35)50-40-26-32-29-17-8-10-19-34(29)48(3,4)44(32)43-33-27-42-31(30-18-9-13-24-41(30)52-42)25-39(33)51(28-15-6-5-7-16-28)49(45(40)43)37-22-14-21-36(47)46(37)50/h5-27H,1-4H3
• InChIKey: OKOSHEKWDNMPHB-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 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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 174140052) is 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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)c2ccccc2N2c3cc4c(c5c3B(c3cccc1c32)N(c1ccccc1)c1cc2c(cc1-5)oc1ccccc12)C(C)(C)c1ccccc1-4.

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

What are the key properties of 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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?

3,3,20,20-tetramethyl-27-phenyl-37-oxa-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 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 3,3,20,20-tetramethyl-27-phenyl-37-oxa-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 174140052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).