1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine

C68H61BN2O2S — CID 174265898

About 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine

1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine (PubChem CID 174265898) has the molecular formula C68H61BN2O2S and a molecular weight of 981.13 g/mol. Its IUPAC name is 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine
• PubChem CID: 174265898
• Molecular Formula: C68H61BN2O2S
• Molecular Weight: 981.13 g/mol
• Exact Mass: 980.45
• IUPAC Name: 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine
• SMILES: Cc1cc(C)cc(-c2cc3c4c(c2)N(c2ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5oc6ccccc6c25)c2ccc(C(C)(C)C)cc2B4c2ccc4sc5ccccc5c4c2O3)c1
• InChI: InChI=1S/C68H61BN2O2S/c1-40-34-41(2)36-42(35-40)43-37-56-63-58(38-43)73-64-51(29-33-60-62(64)50-17-13-15-19-59(50)74-60)69(63)52-39-46(68(9,10)11)24-30-53(52)71(56)54-31-32-55(65-61(54)49-16-12-14-18-57(49)72-65)70(47-25-20-44(21-26-47)66(3,4)5)48-27-22-45(23-28-48)67(6,7)8/h12-39H,1-11H3
• InChIKey: YZCHZSJWMVXMHA-UHFFFAOYSA-N
• XLogP: 18.01
• TPSA: 28.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.13
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine?

The IUPAC name of 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine (CID 174265898) is 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine.

What is the SMILES notation for 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine?

The canonical SMILES for 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine is Cc1cc(C)cc(-c2cc3c4c(c2)N(c2ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5oc6ccccc6c25)c2ccc(C(C)(C)C)cc2B4c2ccc4sc5ccccc5c4c2O3)c1.

What is the InChIKey of 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine?

The InChIKey is YZCHZSJWMVXMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61BN2O2S/c1-40-34-41(2)36-42(35-40)43-37-56-63-58(38-43)73-64-51(29-33-60-62(64)50-17-13-15-19-59(50)74-60)69(63)52-39-46(68(9,10)11)24-30-53(52)71(56)54-31-32-55(65-61(54)49-16-12-14-18-57(49)72-65)70(47-25-20-44(21-26-47)66(3,4)5)48-27-22-45(23-28-48)67(6,7)8/h12-39H,1-11H3.

What are the key properties of 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine?

1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine has a molecular weight of 981.13 g/mol, XLogP of 18.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[25-tert-butyl-18-(3,5-dimethylphenyl)-15-oxa-6-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-21-yl]-N,N-bis(4-tert-butylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 174265898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).