15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene

C65H67BN2S — CID 174132586

About 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene

15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene (PubChem CID 174132586) has the molecular formula C65H67BN2S and a molecular weight of 919.14 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene
• PubChem CID: 174132586
• Molecular Formula: C65H67BN2S
• Molecular Weight: 919.14 g/mol
• Exact Mass: 918.51
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1sc4cc5c(cc4c1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc(-c3ccccc3)ccc1-2)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C65H67BN2S/c1-40-33-48-46-26-23-43(41-19-15-13-16-20-41)35-55(46)68(45-25-27-50-51(37-45)63(7,8)30-29-62(50,5)6)66-58(48)56(34-40)67(54-28-24-44(61(2,3)4)36-47(54)42-21-17-14-18-22-42)60-59(66)49-38-52-53(39-57(49)69-60)65(11,12)32-31-64(52,9)10/h13-28,33-39H,29-32H2,1-12H3
• InChIKey: KBLWQNQVOHSWES-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.14
LogP ≤ 5	17.25
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 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene (CID 174132586) is 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1sc4cc5c(cc4c1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc(-c3ccccc3)ccc1-2)C(C)(C)CCC5(C)C.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

The InChIKey is KBLWQNQVOHSWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H67BN2S/c1-40-33-48-46-26-23-43(41-19-15-13-16-20-41)35-55(46)68(45-25-27-50-51(37-45)63(7,8)30-29-62(50,5)6)66-58(48)56(34-40)67(54-28-24-44(61(2,3)4)36-47(54)42-21-17-14-18-22-42)60-59(66)49-38-52-53(39-57(49)69-60)65(11,12)32-31-64(52,9)10/h13-28,33-39H,29-32H2,1-12H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene?

15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene has a molecular weight of 919.14 g/mol, XLogP of 17.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-6,6,9,9,18-pentamethyl-24-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.021,26]octacosa-2(14),3,5(10),11,16,18,20(28),21(26),22,24-decaene is sourced from PubChem (CID 174132586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).