19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene

C52H41BN2OS2 — CID 174125885

About 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene

19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene (PubChem CID 174125885) has the molecular formula C52H41BN2OS2 and a molecular weight of 784.86 g/mol. Its IUPAC name is 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
• PubChem CID: 174125885
• Molecular Formula: C52H41BN2OS2
• Molecular Weight: 784.86 g/mol
• Exact Mass: 784.28
• IUPAC Name: 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(C(C)(C)C)cc52)-c2cccc5c6c7ccccc7oc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C52H41BN2OS2/c1-51(2,3)31-23-24-39(36(25-31)30-15-8-7-9-16-30)54-40-29-46-45(57-43-21-12-13-22-44(43)58-46)28-38(40)53-48-37(26-32(27-41(48)54)52(4,5)6)33-18-14-19-35-47-34-17-10-11-20-42(34)56-50(47)55(53)49(33)35/h7-29H,1-6H3
• InChIKey: VBQOZBIQCJVCMN-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.86
LogP ≤ 5	13.84
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 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene?

The IUPAC name of 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene (CID 174125885) is 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene.

What is the SMILES notation for 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene?

The canonical SMILES for 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc(C(C)(C)C)cc52)-c2cccc5c6c7ccccc7oc6n3c25)Sc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene?

The InChIKey is VBQOZBIQCJVCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BN2OS2/c1-51(2,3)31-23-24-39(36(25-31)30-15-8-7-9-16-30)54-40-29-46-45(57-43-21-12-13-22-44(43)58-46)28-38(40)53-48-37(26-32(27-41(48)54)52(4,5)6)33-18-14-19-35-47-34-17-10-11-20-42(34)56-50(47)55(53)49(33)35/h7-29H,1-6H3.

What are the key properties of 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene?

19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene has a molecular weight of 784.86 g/mol, XLogP of 13.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-22-(4-tert-butyl-2-phenylphenyl)-4-oxa-26,33-dithia-2,22-diaza-1-boradecacyclo[19.15.1.12,12.03,11.05,10.017,37.023,36.025,34.027,32.016,38]octatriaconta-3(11),5,7,9,12(38),13,15,17(37),18,20,23,25(34),27,29,31,35-hexadecaene is sourced from PubChem (CID 174125885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).