23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene

C83H80BN3 — CID 176876051

About 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene

23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene (PubChem CID 176876051) has the molecular formula C83H80BN3 and a molecular weight of 1130.39 g/mol. Its IUPAC name is 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene.

Molecular Properties

• Compound Name: 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene
• PubChem CID: 176876051
• Molecular Formula: C83H80BN3
• Molecular Weight: 1130.39 g/mol
• Exact Mass: 1129.64
• IUPAC Name: 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2c(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cncc2-c2ccc5c(c2)C(C)(C)CCC5(C)C)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4cccc3c42)cc1
• InChI: InChI=1S/C83H80BN3/c1-78(2,3)52-28-31-54(32-29-52)86-69-36-30-53(79(4,5)6)46-68(69)84-67-25-19-24-60-75-70(37-33-59-57-22-16-15-20-55(57)56-21-17-18-23-58(56)74(59)75)87(77(60)67)72-45-51(44-71(86)76(72)84)73-61(49-26-34-63-65(42-49)82(11,12)40-38-80(63,7)8)47-85-48-62(73)50-27-35-64-66(43-50)83(13,14)41-39-81(64,9)10/h15-37,42-48H,38-41H2,1-14H3
• InChIKey: CYJSSJFAPGTFDZ-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.39
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene?

The IUPAC name of 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene (CID 176876051) is 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene.

What is the SMILES notation for 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene?

The canonical SMILES for 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2c(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cncc2-c2ccc5c(c2)C(C)(C)CCC5(C)C)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4cccc3c42)cc1.

What is the InChIKey of 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene?

The InChIKey is CYJSSJFAPGTFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H80BN3/c1-78(2,3)52-28-31-54(32-29-52)86-69-36-30-53(79(4,5)6)46-68(69)84-67-25-19-24-60-75-70(37-33-59-57-22-16-15-20-55(57)56-21-17-18-23-58(56)74(59)75)87(77(60)67)72-45-51(44-71(86)76(72)84)73-61(49-26-34-63-65(42-49)82(11,12)40-38-80(63,7)8)47-85-48-62(73)50-27-35-64-66(43-50)83(13,14)41-39-81(64,9)10/h15-37,42-48H,38-41H2,1-14H3.

What are the key properties of 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene?

23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene has a molecular weight of 1130.39 g/mol, XLogP of 20.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene is sourced from PubChem (CID 176876051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).