ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

C65H85BN2 — CID 177036080

About ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (PubChem CID 177036080) has the molecular formula C65H85BN2 and a molecular weight of 905.22 g/mol. Its IUPAC name is ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

Molecular Properties

• Compound Name: ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• PubChem CID: 177036080
• Molecular Formula: C65H85BN2
• Molecular Weight: 905.22 g/mol
• Exact Mass: 904.68
• IUPAC Name: ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• SMILES: CC.Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C63H79BN2.C2H6/c1-38-30-53-55-54(31-38)66(40-19-21-42-44(33-40)59(8,9)25-23-57(42,4)5)52-37-48-46(61(12,13)27-29-63(48,16)17)35-50(52)64(55)49-34-45-47(62(14,15)28-26-60(45,10)11)36-51(49)65(53)39-18-20-41-43(32-39)58(6,7)24-22-56(41,2)3;1-2/h18-21,30-37H,22-29H2,1-17H3;1-2H3
• InChIKey: NYQFRJWNPODHIJ-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.22
LogP ≤ 5	16.50
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 ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The IUPAC name of ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (CID 177036080) is ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

What is the SMILES notation for ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The canonical SMILES for ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is CC.Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The InChIKey is NYQFRJWNPODHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H79BN2.C2H6/c1-38-30-53-55-54(31-38)66(40-19-21-42-44(33-40)59(8,9)25-23-57(42,4)5)52-37-48-46(61(12,13)27-29-63(48,16)17)35-50(52)64(55)49-34-45-47(62(14,15)28-26-60(45,10)11)36-51(49)65(53)39-18-20-41-43(32-39)58(6,7)24-22-56(41,2)3;1-2/h18-21,30-37H,22-29H2,1-17H3;1-2H3.

What are the key properties of ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene has a molecular weight of 905.22 g/mol, XLogP of 16.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5,5,8,8,15,22,22,25,25-nonamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is sourced from PubChem (CID 177036080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).