25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C61H61BN2O — CID 167372809

About 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 167372809) has the molecular formula C61H61BN2O and a molecular weight of 848.98 g/mol. Its IUPAC name is 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167372809
• Molecular Formula: C61H61BN2O
• Molecular Weight: 848.98 g/mol
• Exact Mass: 848.49
• IUPAC Name: 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C61H61BN2O/c1-38-33-51-54-52(34-38)64(55-44(39-19-14-12-15-20-39)23-18-24-45(55)40-21-16-13-17-22-40)50-30-27-42(59(5,6)7)35-49(50)62(54)57-56(63(51)43-28-25-41(26-29-43)58(2,3)4)46-36-47-48(37-53(46)65-57)61(10,11)32-31-60(47,8)9/h12-30,33-37H,31-32H2,1-11H3
• InChIKey: ZZHJPFVINKYZPV-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.98
LogP ≤ 5	15.10
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 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 167372809) is 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is ZZHJPFVINKYZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61BN2O/c1-38-33-51-54-52(34-38)64(55-44(39-19-14-12-15-20-39)23-18-24-45(55)40-21-16-13-17-22-40)50-30-27-42(59(5,6)7)35-49(50)62(54)57-56(63(51)43-28-25-41(26-29-43)58(2,3)4)46-36-47-48(37-53(46)65-57)61(10,11)32-31-60(47,8)9/h12-30,33-37H,31-32H2,1-11H3.

What are the key properties of 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 848.98 g/mol, XLogP of 15.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167372809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).