21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine

C99H78BN3S — CID 176599973

About 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine

21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine (PubChem CID 176599973) has the molecular formula C99H78BN3S and a molecular weight of 1352.61 g/mol. Its IUPAC name is 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine.

Molecular Properties

• Compound Name: 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine
• PubChem CID: 176599973
• Molecular Formula: C99H78BN3S
• Molecular Weight: 1352.61 g/mol
• Exact Mass: 1351.60
• IUPAC Name: 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)ccc3B3c4ccc5c(c4Sc4cc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)cc2c43)-c2ccccc2C5(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C99H78BN3S/c1-97(2,3)73-54-50-69(51-55-73)83-47-29-48-84(70-52-56-74(57-53-70)98(4,5)6)95(83)103-90-64-81(101(77-40-21-11-22-41-77)79-44-27-34-71(62-79)67-30-13-7-14-31-67)58-60-88(90)100-89-61-59-87-93(85-46-25-26-49-86(85)99(87,75-36-17-9-18-37-75)76-38-19-10-20-39-76)96(89)104-92-66-82(65-91(103)94(92)100)102(78-42-23-12-24-43-78)80-45-28-35-72(63-80)68-32-15-8-16-33-68/h7-66H,1-6H3
• InChIKey: KFUPYWZYTDIHRA-UHFFFAOYSA-N
• XLogP: 25.02
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1352.61
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine?

The IUPAC name of 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine (CID 176599973) is 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine.

What is the SMILES notation for 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine?

The canonical SMILES for 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)ccc3B3c4ccc5c(c4Sc4cc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)cc2c43)-c2ccccc2C5(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine?

The InChIKey is KFUPYWZYTDIHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H78BN3S/c1-97(2,3)73-54-50-69(51-55-73)83-47-29-48-84(70-52-56-74(57-53-70)98(4,5)6)95(83)103-90-64-81(101(77-40-21-11-22-41-77)79-44-27-34-71(62-79)67-30-13-7-14-31-67)58-60-88(90)100-89-61-59-87-93(85-46-25-26-49-86(85)99(87,75-36-17-9-18-37-75)76-38-19-10-20-39-76)96(89)104-92-66-82(65-91(103)94(92)100)102(78-42-23-12-24-43-78)80-45-28-35-72(63-80)68-32-15-8-16-33-68/h7-66H,1-6H3.

What are the key properties of 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine?

21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine has a molecular weight of 1352.61 g/mol, XLogP of 25.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2,6-bis(4-tert-butylphenyl)phenyl]-18-N,24-N,6,6-tetraphenyl-18-N,24-N-bis(3-phenylphenyl)-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),7,9,11,16,18,20(28),22(27),23,25-dodecaene-18,24-diamine is sourced from PubChem (CID 176599973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).