24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene

C47H47BN2OS — CID 164708737

About 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene

24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene (PubChem CID 164708737) has the molecular formula C47H47BN2OS and a molecular weight of 698.79 g/mol. Its IUPAC name is 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene.

Molecular Properties

• Compound Name: 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene
• PubChem CID: 164708737
• Molecular Formula: C47H47BN2OS
• Molecular Weight: 698.79 g/mol
• Exact Mass: 698.35
• IUPAC Name: 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc4c(oc5ccccc54)c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C47H47BN2OS/c1-28-25-37-40-38(26-28)50(33-22-17-30(18-23-33)46(5,6)7)44-41(42-43(52-44)34-13-11-12-14-39(34)51-42)48(40)35-27-31(47(8,9)10)19-24-36(35)49(37)32-20-15-29(16-21-32)45(2,3)4/h11-27H,1-10H3
• InChIKey: BOMAXMUQMHNBCX-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	11.93
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 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene?

The IUPAC name of 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene (CID 164708737) is 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene.

What is the SMILES notation for 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene?

The canonical SMILES for 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc4c(oc5ccccc54)c1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene?

The InChIKey is BOMAXMUQMHNBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47BN2OS/c1-28-25-37-40-38(26-28)50(33-22-17-30(18-23-33)46(5,6)7)44-41(42-43(52-44)34-13-11-12-14-39(34)51-42)48(40)35-27-31(47(8,9)10)19-24-36(35)49(37)32-20-15-29(16-21-32)45(2,3)4/h11-27H,1-10H3.

What are the key properties of 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene?

24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene has a molecular weight of 698.79 g/mol, XLogP of 11.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene is sourced from PubChem (CID 164708737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).