N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine

C90H102BN3 — CID 167391562

About N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine

N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine (PubChem CID 167391562) has the molecular formula C90H102BN3 and a molecular weight of 1236.64 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine
• PubChem CID: 167391562
• Molecular Formula: C90H102BN3
• Molecular Weight: 1236.64 g/mol
• Exact Mass: 1235.82
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5cc7c(cc5C)C(C)(C)c5ccccc5C7(C)C)c5cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc1c53)C(C)(C)CC6(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CC2(C)C
• InChI: InChI=1S/C90H102BN3/c1-53-41-64-66(85(13,14)51-83(64,9)10)47-74(53)93-77-50-71-69(88(19,20)61-30-26-28-32-63(61)90(71,23)24)46-73(77)91-72-45-65-67(86(15,16)52-84(65,11)12)48-76(72)94(75-49-70-68(42-54(75)2)87(17,18)60-29-25-27-31-62(60)89(70,21)22)79-44-59(43-78(93)80(79)91)92(57-37-33-55(34-38-57)81(3,4)5)58-39-35-56(36-40-58)82(6,7)8/h25-50H,51-52H2,1-24H3
• InChIKey: GPTDZMGKJSYZHC-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.64
LogP ≤ 5	22.30
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 N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine (CID 167391562) is N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5cc7c(cc5C)C(C)(C)c5ccccc5C7(C)C)c5cc(N(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)cc1c53)C(C)(C)CC6(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CC2(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine?

The InChIKey is GPTDZMGKJSYZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H102BN3/c1-53-41-64-66(85(13,14)51-83(64,9)10)47-74(53)93-77-50-71-69(88(19,20)61-30-26-28-32-63(61)90(71,23)24)46-73(77)91-72-45-65-67(86(15,16)52-84(65,11)12)48-76(72)94(75-49-70-68(42-54(75)2)87(17,18)60-29-25-27-31-62(60)89(70,21)22)79-44-59(43-78(93)80(79)91)92(57-37-33-55(34-38-57)81(3,4)5)58-39-35-56(36-40-58)82(6,7)8/h25-50H,51-52H2,1-24H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine?

N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine has a molecular weight of 1236.64 g/mol, XLogP of 22.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-5,5,12,12,26,26,28,28-octamethyl-22-(3,9,9,10,10-pentamethylanthracen-2-yl)-16-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaen-19-amine is sourced from PubChem (CID 167391562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).