35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene

C82H50BN3O — CID 176812066

About 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene

35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene (PubChem CID 176812066) has the molecular formula C82H50BN3O and a molecular weight of 1104.13 g/mol. Its IUPAC name is 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene.

Molecular Properties

• Compound Name: 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene
• PubChem CID: 176812066
• Molecular Formula: C82H50BN3O
• Molecular Weight: 1104.13 g/mol
• Exact Mass: 1103.40
• IUPAC Name: 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3N3c4cc5c(cc4B4c6c3cc(-c3cccc7ccccc37)cc6-n3c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7cc4c63)oc3ccccc35)cc2)cc1
• InChI: InChI=1S/C82H50BN3O/c1-4-20-51(21-5-1)53-38-42-56(43-39-53)62-33-19-34-63(57-44-40-54(41-45-57)52-22-6-2-7-23-52)81(62)86-72-48-67-64-29-14-17-37-76(64)87-77(67)50-68(72)83-69-49-73-78(65-30-12-15-35-70(65)84(73)59-26-8-3-9-27-59)79-66-31-13-16-36-71(66)85(82(69)79)74-46-58(47-75(86)80(74)83)61-32-18-25-55-24-10-11-28-60(55)61/h1-50H
• InChIKey: KAQIGJNMZQISSO-UHFFFAOYSA-N
• XLogP: 19.88
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.13
LogP ≤ 5	19.88
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 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene?

The IUPAC name of 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene (CID 176812066) is 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene.

What is the SMILES notation for 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene?

The canonical SMILES for 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene is c1ccc(-c2ccc(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3N3c4cc5c(cc4B4c6c3cc(-c3cccc7ccccc37)cc6-n3c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7cc4c63)oc3ccccc35)cc2)cc1.

What is the InChIKey of 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene?

The InChIKey is KAQIGJNMZQISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50BN3O/c1-4-20-51(21-5-1)53-38-42-56(43-39-53)62-33-19-34-63(57-44-40-54(41-45-57)52-22-6-2-7-23-52)81(62)86-72-48-67-64-29-14-17-37-76(64)87-77(67)50-68(72)83-69-49-73-78(65-30-12-15-35-70(65)84(73)59-26-8-3-9-27-59)79-66-31-13-16-36-71(66)85(82(69)79)74-46-58(47-75(86)80(74)83)61-32-18-25-55-24-10-11-28-60(55)61/h1-50H.

What are the key properties of 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene?

35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene has a molecular weight of 1104.13 g/mol, XLogP of 19.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 35-[2,6-bis(4-phenylphenyl)phenyl]-38-naphthalen-1-yl-17-phenyl-25-oxa-2,17,35-triaza-21-boraundecacyclo[19.18.1.12,9.03,8.010,18.011,16.022,34.024,32.026,31.036,40.020,41]hentetraconta-1(40),3,5,7,9(41),10(18),11,13,15,19,22,24(32),26,28,30,33,36,38-octadecaene is sourced from PubChem (CID 176812066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).