7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene

C60H69BN2O — CID 171418060

About 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene

7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene (PubChem CID 171418060) has the molecular formula C60H69BN2O and a molecular weight of 845.04 g/mol. Its IUPAC name is 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene.

Molecular Properties

• Compound Name: 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene
• PubChem CID: 171418060
• Molecular Formula: C60H69BN2O
• Molecular Weight: 845.04 g/mol
• Exact Mass: 844.55
• IUPAC Name: 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene
• SMILES: CC(C)(C)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc2c(oc5ccc(C(C)(C)C)cc52)c4-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c24)cc(C(C)(C)C)c1
• InChI: InChI=1S/C60H69BN2O/c1-55(2,3)34-20-23-47-41(28-34)43-30-39(60(16,17)18)31-45-51-52-49(33-44-42-29-35(56(4,5)6)21-24-50(42)64-54(44)51)62(40-26-37(58(10,11)12)25-38(27-40)59(13,14)15)48-32-36(57(7,8)9)19-22-46(48)61(52)63(47)53(43)45/h19-33H,1-18H3
• InChIKey: JDMQDCJOWOYILO-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.04
LogP ≤ 5	15.90
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 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene?

The IUPAC name of 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene (CID 171418060) is 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene.

What is the SMILES notation for 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene?

The canonical SMILES for 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene is CC(C)(C)c1cc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc2c(oc5ccc(C(C)(C)C)cc52)c4-c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n3c24)cc(C(C)(C)C)c1.

What is the InChIKey of 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene?

The InChIKey is JDMQDCJOWOYILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H69BN2O/c1-55(2,3)34-20-23-47-41(28-34)43-30-39(60(16,17)18)31-45-51-52-49(33-44-42-29-35(56(4,5)6)21-24-50(42)64-54(44)51)62(40-26-37(58(10,11)12)25-38(27-40)59(13,14)15)48-32-36(57(7,8)9)19-22-46(48)61(52)63(47)53(43)45/h19-33H,1-18H3.

What are the key properties of 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene?

7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene has a molecular weight of 845.04 g/mol, XLogP of 15.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,16,25,30-tetratert-butyl-13-(3,5-ditert-butylphenyl)-3-oxa-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4(9),5,7,10,12(33),14(19),15,17,22(27),23,25,28(34),29,31-pentadecaene is sourced from PubChem (CID 171418060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).