8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene

C58H46B2N2 — CID 169302890

About 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene

8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene (PubChem CID 169302890) has the molecular formula C58H46B2N2 and a molecular weight of 792.64 g/mol. Its IUPAC name is 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
• PubChem CID: 169302890
• Molecular Formula: C58H46B2N2
• Molecular Weight: 792.64 g/mol
• Exact Mass: 792.38
• IUPAC Name: 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
• SMILES: CC1(C)c2ccccc2C(c2cc3c4c(c2)C(C)(C)c2ccc5c6c2N4c2c(ccc4c2N6c2c(cccc2C4(C)C)B5c2ccccc2)B3c2ccccc2)c2ccccc21
• InChI: InChI=1S/C58H46B2N2/c1-56(2)39-24-15-13-22-37(39)49(38-23-14-16-25-40(38)56)34-32-44-51-48(33-34)60(36-20-11-8-12-21-36)47-31-28-42-52-55(47)62(51)53-43(58(44,5)6)29-30-46-54(53)61(52)50-41(57(42,3)4)26-17-27-45(50)59(46)35-18-9-7-10-19-35/h7-33,49H,1-6H3
• InChIKey: LZKPGBFRDQYPRX-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.64
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene?

The IUPAC name of 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene (CID 169302890) is 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene.

What is the SMILES notation for 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene?

The canonical SMILES for 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene is CC1(C)c2ccccc2C(c2cc3c4c(c2)C(C)(C)c2ccc5c6c2N4c2c(ccc4c2N6c2c(cccc2C4(C)C)B5c2ccccc2)B3c2ccccc2)c2ccccc21.

What is the InChIKey of 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene?

The InChIKey is LZKPGBFRDQYPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46B2N2/c1-56(2)39-24-15-13-22-37(39)49(38-23-14-16-25-40(38)56)34-32-44-51-48(33-34)60(36-20-11-8-12-21-36)47-31-28-42-52-55(47)62(51)53-43(58(44,5)6)29-30-46-54(53)61(52)50-41(57(42,3)4)26-17-27-45(50)59(46)35-18-9-7-10-19-35/h7-33,49H,1-6H3.

What are the key properties of 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene?

8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene has a molecular weight of 792.64 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(10,10-dimethyl-9H-anthracen-9-yl)-16,16,30,30-tetramethyl-11,22-diphenyl-1,4-diaza-11,22-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene is sourced from PubChem (CID 169302890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).