23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene

C70H59BN2O2 — CID 174142199

About 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene

23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene (PubChem CID 174142199) has the molecular formula C70H59BN2O2 and a molecular weight of 971.07 g/mol. Its IUPAC name is 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene.

Molecular Properties

• Compound Name: 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene
• PubChem CID: 174142199
• Molecular Formula: C70H59BN2O2
• Molecular Weight: 971.07 g/mol
• Exact Mass: 970.47
• IUPAC Name: 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cc(C56CC7CC8CC(C5)C87C6)cc5c6cc(C78CC9CC%10CC(C7)C%109C8)ccc6n3c25)Oc2ccccc2O4)c(-c2ccccc2)c1
• InChI: InChI=1S/C70H59BN2O2/c1-66(2,3)40-17-19-55(50(26-40)38-11-5-4-6-12-38)72-57-31-62-61(74-59-15-9-10-16-60(59)75-62)30-54(57)71-64-58(72)21-39-13-7-8-14-49(39)63(64)53-29-42(68-34-47-24-44-25-48(35-68)70(44,47)37-68)28-52-51-27-41(18-20-56(51)73(71)65(52)53)67-32-45-22-43-23-46(33-67)69(43,45)36-67/h4-21,26-31,43-48H,22-25,32-37H2,1-3H3
• InChIKey: ZCYWKFPTSLULMI-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 26.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.07
LogP ≤ 5	16.38
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 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene?

The IUPAC name of 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene (CID 174142199) is 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene.

What is the SMILES notation for 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene?

The canonical SMILES for 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cc(C56CC7CC8CC(C5)C87C6)cc5c6cc(C78CC9CC%10CC(C7)C%109C8)ccc6n3c25)Oc2ccccc2O4)c(-c2ccccc2)c1.

What is the InChIKey of 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene?

The InChIKey is ZCYWKFPTSLULMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H59BN2O2/c1-66(2,3)40-17-19-55(50(26-40)38-11-5-4-6-12-38)72-57-31-62-61(74-59-15-9-10-16-60(59)75-62)30-54(57)71-64-58(72)21-39-13-7-8-14-49(39)63(64)53-29-42(68-34-47-24-44-25-48(35-68)70(44,47)37-68)28-52-51-27-41(18-20-56(51)73(71)65(52)53)67-32-45-22-43-23-46(33-67)69(43,45)36-67/h4-21,26-31,43-48H,22-25,32-37H2,1-3H3.

What are the key properties of 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene?

23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene has a molecular weight of 971.07 g/mol, XLogP of 16.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butyl-2-phenylphenyl)-6,11-bis(1-tetracyclo[5.2.1.03,8.05,8]decanyl)-27,34-dioxa-2,23-diaza-1-boradecacyclo[20.15.1.12,9.03,8.014,38.015,20.024,37.026,35.028,33.013,39]nonatriaconta-3(8),4,6,9(39),10,12,14(38),15,17,19,21,24,26(35),28,30,32,36-heptadecaene is sourced from PubChem (CID 174142199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).