14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C60H67BN2S2 — CID 159360906

About 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 159360906) has the molecular formula C60H67BN2S2 and a molecular weight of 891.16 g/mol. Its IUPAC name is 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 159360906
• Molecular Formula: C60H67BN2S2
• Molecular Weight: 891.16 g/mol
• Exact Mass: 890.48
• IUPAC Name: 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C45CC6CC(CC(C6)C4)C5)cc4c3B(c3sc5c(C(C)(C)C)cccc5c32)c2sc3c(C(C)(C)C)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C60H67BN2S2/c1-56(2,3)38-19-23-41(24-20-38)62-47-30-40(60-32-35-27-36(33-60)29-37(28-35)34-60)31-48-49(47)61(54-50(62)43-15-13-17-45(52(43)64-54)58(7,8)9)55-51(44-16-14-18-46(53(44)65-55)59(10,11)12)63(48)42-25-21-39(22-26-42)57(4,5)6/h13-26,30-31,35-37H,27-29,32-34H2,1-12H3
• InChIKey: LTMPMPIBZHZCAV-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.16
LogP ≤ 5	15.86
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 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 159360906) is 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is CC(C)(C)c1ccc(N2c3cc(C45CC6CC(CC(C6)C4)C5)cc4c3B(c3sc5c(C(C)(C)C)cccc5c32)c2sc3c(C(C)(C)C)cccc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is LTMPMPIBZHZCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67BN2S2/c1-56(2,3)38-19-23-41(24-20-38)62-47-30-40(60-32-35-27-36(33-60)29-37(28-35)34-60)31-48-49(47)61(54-50(62)43-15-13-17-45(52(43)64-54)58(7,8)9)55-51(44-16-14-18-46(53(44)65-55)59(10,11)12)63(48)42-25-21-39(22-26-42)57(4,5)6/h13-26,30-31,35-37H,27-29,32-34H2,1-12H3.

What are the key properties of 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 891.16 g/mol, XLogP of 15.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 159360906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).