2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine

C100H89BN4S — CID 176851299

About 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine

2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine (PubChem CID 176851299) has the molecular formula C100H89BN4S and a molecular weight of 1389.72 g/mol. Its IUPAC name is 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine.

Molecular Properties

• Compound Name: 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine
• PubChem CID: 176851299
• Molecular Formula: C100H89BN4S
• Molecular Weight: 1389.72 g/mol
• Exact Mass: 1388.69
• IUPAC Name: 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine
• SMILES: CC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4cc(N(c5ccccc5)c5ccccc5)ccc4N(c4c(-c5ccccc5)cccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c3c2cc2c4sc3ccccc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C100H89BN4S/c1-97(2,3)70-57-68(58-71(61-70)98(4,5)6)82-50-33-48-80(66-35-19-13-20-36-66)93(82)104-88-55-53-78(102(74-39-23-15-24-40-74)75-41-25-16-26-42-75)63-86(88)101-87-64-79(103(76-43-27-17-28-44-76)77-45-29-18-30-46-77)54-56-89(87)105(95-92(101)90(104)65-85-84-47-31-32-52-91(84)106-96(85)95)94-81(67-37-21-14-22-38-67)49-34-51-83(94)69-59-72(99(7,8)9)62-73(60-69)100(10,11)12/h13-65H,1-12H3
• InChIKey: MJNOTBXWYMOGDE-UHFFFAOYSA-N
• XLogP: 26.93
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.72
LogP ≤ 5	26.93
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 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine?

The IUPAC name of 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine (CID 176851299) is 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine.

What is the SMILES notation for 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine?

The canonical SMILES for 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine is CC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2N2c3ccc(N(c4ccccc4)c4ccccc4)cc3B3c4cc(N(c5ccccc5)c5ccccc5)ccc4N(c4c(-c5ccccc5)cccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4c3c2cc2c4sc3ccccc32)cc(C(C)(C)C)c1.

What is the InChIKey of 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine?

The InChIKey is MJNOTBXWYMOGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H89BN4S/c1-97(2,3)70-57-68(58-71(61-70)98(4,5)6)82-50-33-48-80(66-35-19-13-20-36-66)93(82)104-88-55-53-78(102(74-39-23-15-24-40-74)75-41-25-16-26-42-75)63-86(88)101-87-64-79(103(76-43-27-17-28-44-76)77-45-29-18-30-46-77)54-56-89(87)105(95-92(101)90(104)65-85-84-47-31-32-52-91(84)106-96(85)95)94-81(67-37-21-14-22-38-67)49-34-51-83(94)69-59-72(99(7,8)9)62-73(60-69)100(10,11)12/h13-65H,1-12H3.

What are the key properties of 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine?

2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine has a molecular weight of 1389.72 g/mol, XLogP of 26.93, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16-bis[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-6-N,6-N,12-N,12-N-tetraphenyl-19-thia-2,16-diaza-9-boraheptacyclo[15.10.1.03,8.09,28.010,15.018,26.020,25]octacosa-1(28),3(8),4,6,10(15),11,13,17,20,22,24,26-dodecaene-6,12-diamine is sourced from PubChem (CID 176851299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).