23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene

C95H88BN3 — CID 176876069

About 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene

23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene (PubChem CID 176876069) has the molecular formula C95H88BN3 and a molecular weight of 1282.58 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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene
• PubChem CID: 176876069
• Molecular Formula: C95H88BN3
• Molecular Weight: 1282.58 g/mol
• Exact Mass: 1281.71
• 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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-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-n2c4ccc5c6ccccc6c6ccccc6c5c4c4cc(-c5ccccc5-c5ccccc5)cc3c42)cc1
• InChI: InChI=1S/C95H88BN3/c1-90(2,3)62-34-37-64(38-35-62)98-81-42-36-63(91(4,5)6)54-79(81)96-80-51-60(66-27-19-18-26-65(66)57-24-16-15-17-25-57)48-72-87-82(43-39-71-69-30-21-20-28-67(69)68-29-22-23-31-70(68)86(71)87)99(89(72)80)84-53-61(52-83(98)88(84)96)85-73(58-32-40-75-77(49-58)94(11,12)46-44-92(75,7)8)55-97-56-74(85)59-33-41-76-78(50-59)95(13,14)47-45-93(76,9)10/h15-43,48-56H,44-47H2,1-14H3
• InChIKey: UCZBPEMYWYSGMI-UHFFFAOYSA-N
• XLogP: 23.88
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1282.58
LogP ≤ 5	23.88
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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene (CID 176876069) is 23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-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-n2c4ccc5c6ccccc6c6ccccc6c5c4c4cc(-c5ccccc5-c5ccccc5)cc3c42)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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene?

The InChIKey is UCZBPEMYWYSGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H88BN3/c1-90(2,3)62-34-37-64(38-35-62)98-81-42-36-63(91(4,5)6)54-79(81)96-80-51-60(66-27-19-18-26-65(66)57-24-16-15-17-25-57)48-72-87-82(43-39-71-69-30-21-20-28-67(69)68-29-22-23-31-70(68)86(71)87)99(89(72)80)84-53-61(52-83(98)88(84)96)85-73(58-32-40-75-77(49-58)94(11,12)46-44-92(75,7)8)55-97-56-74(85)59-33-41-76-78(50-59)95(13,14)47-45-93(76,9)10/h15-43,48-56H,44-47H2,1-14H3.

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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene?

23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene has a molecular weight of 1282.58 g/mol, XLogP of 23.88, 6 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)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene is sourced from PubChem (CID 176876069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).