8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene

C51H49B2N — CID 174336210

About 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene

8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene (PubChem CID 174336210) has the molecular formula C51H49B2N and a molecular weight of 697.58 g/mol. Its IUPAC name is 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene.

Molecular Properties

• Compound Name: 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene
• PubChem CID: 174336210
• Molecular Formula: C51H49B2N
• Molecular Weight: 697.58 g/mol
• Exact Mass: 697.41
• IUPAC Name: 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene
• SMILES: Cc1cc(C)c(B2c3cccc4c3-n3c5c2ccc2c6cc7c(cc6c6ccc(c3c6c25)B4c2c(C)cc(C)cc2C)C(C)(C)C(C)(C)C7(C)C)c(C)c1
• InChI: InChI=1S/C51H49B2N/c1-26-20-28(3)44(29(4)21-26)52-38-14-13-15-39-46(38)54-47-40(52)18-16-32-34-24-36-37(50(9,10)51(11,12)49(36,7)8)25-35(34)33-17-19-41(48(54)43(33)42(32)47)53(39)45-30(5)22-27(2)23-31(45)6/h13-25H,1-12H3
• InChIKey: XERAIWMEFRJKJF-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.58
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene?

The IUPAC name of 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene (CID 174336210) is 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene.

What is the SMILES notation for 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene?

The canonical SMILES for 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene is Cc1cc(C)c(B2c3cccc4c3-n3c5c2ccc2c6cc7c(cc6c6ccc(c3c6c25)B4c2c(C)cc(C)cc2C)C(C)(C)C(C)(C)C7(C)C)c(C)c1.

What is the InChIKey of 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene?

The InChIKey is XERAIWMEFRJKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49B2N/c1-26-20-28(3)44(29(4)21-26)52-38-14-13-15-39-46(38)54-47-40(52)18-16-32-34-24-36-37(50(9,10)51(11,12)49(36,7)8)25-35(34)33-17-19-41(48(54)43(33)42(32)47)53(39)45-30(5)22-27(2)23-31(45)6/h13-25H,1-12H3.

What are the key properties of 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene?

8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene has a molecular weight of 697.58 g/mol, XLogP of 8.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8,8,9,9,10,10-hexamethyl-18,30-bis(2,4,6-trimethylphenyl)-25-aza-18,30-diboranonacyclo[21.6.1.04,28.05,13.07,11.014,27.017,26.019,24.025,29]triaconta-1(29),2,4(28),5,7(11),12,14(27),15,17(26),19,21,23-dodecaene is sourced from PubChem (CID 174336210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).