21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine

C92H72BN3OS — CID 176599884

About 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine

21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine (PubChem CID 176599884) has the molecular formula C92H72BN3OS and a molecular weight of 1278.49 g/mol. Its IUPAC name is 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine.

Molecular Properties

• Compound Name: 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine
• PubChem CID: 176599884
• Molecular Formula: C92H72BN3OS
• Molecular Weight: 1278.49 g/mol
• Exact Mass: 1277.55
• IUPAC Name: 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4ccc5oc6ccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cc6c5c4Sc4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C92H72BN3OS/c1-91(2,3)69-45-40-63(41-46-69)77-38-25-39-78(64-42-47-70(48-43-64)92(4,5)6)89(77)96-82-58-75(94(71-30-17-9-18-31-71)72-32-19-10-20-33-72)49-50-80(82)93-81-51-53-85-87(90(81)98-86-60-76(59-83(96)88(86)93)95(73-34-21-11-22-35-73)74-36-23-12-24-37-74)79-57-65(44-52-84(79)97-85)68-55-66(61-26-13-7-14-27-61)54-67(56-68)62-28-15-8-16-29-62/h7-60H,1-6H3
• InChIKey: YUZISYKLHNCOAF-UHFFFAOYSA-N
• XLogP: 24.22
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1278.49
LogP ≤ 5	24.22
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 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine?

The IUPAC name of 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine (CID 176599884) is 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine.

What is the SMILES notation for 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine?

The canonical SMILES for 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4ccc5oc6ccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cc6c5c4Sc4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine?

The InChIKey is YUZISYKLHNCOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H72BN3OS/c1-91(2,3)69-45-40-63(41-46-69)77-38-25-39-78(64-42-47-70(48-43-64)92(4,5)6)89(77)96-82-58-75(94(71-30-17-9-18-31-71)72-32-19-10-20-33-72)49-50-80(82)93-81-51-53-85-87(90(81)98-86-60-76(59-83(96)88(86)93)95(73-34-21-11-22-35-73)74-36-23-12-24-37-74)79-57-65(44-52-84(79)97-85)68-55-66(61-26-13-7-14-27-61)54-67(56-68)62-28-15-8-16-29-62/h7-60H,1-6H3.

What are the key properties of 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine?

21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine has a molecular weight of 1278.49 g/mol, XLogP of 24.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2,6-bis(4-tert-butylphenyl)phenyl]-10-(3,5-diphenylphenyl)-18-N,18-N,24-N,24-N-tetraphenyl-6-oxa-15-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(12),8,10,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine is sourced from PubChem (CID 176599884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).