17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene

C56H59BN2S — CID 167383823

About 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene

17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene (PubChem CID 167383823) has the molecular formula C56H59BN2S and a molecular weight of 802.98 g/mol. Its IUPAC name is 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene.

Molecular Properties

• Compound Name: 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene
• PubChem CID: 167383823
• Molecular Formula: C56H59BN2S
• Molecular Weight: 802.98 g/mol
• Exact Mass: 802.45
• IUPAC Name: 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1C(C)(C)CCC4(C)C)B3c1c(sc3ccc(C)cc13)N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C56H59BN2S/c1-34-18-27-47-41(30-34)49-52(60-47)59(44-26-21-38(54(6,7)8)33-40(44)36-16-14-13-15-17-36)46-32-35(2)31-45-50(46)57(49)43-25-24-42-48(56(11,12)29-28-55(42,9)10)51(43)58(45)39-22-19-37(20-23-39)53(3,4)5/h13-27,30-33H,28-29H2,1-12H3
• InChIKey: QMRBDJYGHNMZLC-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.98
LogP ≤ 5	14.21
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 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene?

The IUPAC name of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene (CID 167383823) is 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene.

What is the SMILES notation for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene?

The canonical SMILES for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1C(C)(C)CCC4(C)C)B3c1c(sc3ccc(C)cc13)N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene?

The InChIKey is QMRBDJYGHNMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59BN2S/c1-34-18-27-47-41(30-34)49-52(60-47)59(44-26-21-38(54(6,7)8)33-40(44)36-16-14-13-15-17-36)46-32-35(2)31-45-50(46)57(49)43-25-24-42-48(56(11,12)29-28-55(42,9)10)51(43)58(45)39-22-19-37(20-23-39)53(3,4)5/h13-27,30-33H,28-29H2,1-12H3.

What are the key properties of 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene?

17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene has a molecular weight of 802.98 g/mol, XLogP of 14.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-5,14,20,20,23,23-hexamethyl-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.019,24]octacosa-2(10),3(8),4,6,12,14,16(28),18(27),19(24),25-decaene is sourced from PubChem (CID 167383823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).