15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene

C36H30BNS — CID 153498181

About 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene

15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 153498181) has the molecular formula C36H30BNS and a molecular weight of 519.52 g/mol. Its IUPAC name is 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 153498181
• Molecular Formula: C36H30BNS
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.22
• IUPAC Name: 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4c2ccc(C)c4C(C)(C)c2ccc4sc5ccccc5c4c23)cc1
• InChI: InChI=1S/C36H30BNS/c1-21-10-14-24(15-11-21)38-28-17-12-22(2)20-27(28)37-34-26(36(4,5)33-23(3)13-18-29(38)35(33)37)16-19-31-32(34)25-8-6-7-9-30(25)39-31/h6-20H,1-5H3
• InChIKey: VAMBVPLOFGRSPF-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene (CID 153498181) is 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene is Cc1ccc(N2c3ccc(C)cc3B3c4c2ccc(C)c4C(C)(C)c2ccc4sc5ccccc5c4c23)cc1.

What is the InChIKey of 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is VAMBVPLOFGRSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BNS/c1-21-10-14-24(15-11-21)38-28-17-12-22(2)20-27(28)37-34-26(36(4,5)33-23(3)13-18-29(38)35(33)37)16-19-31-32(34)25-8-6-7-9-30(25)39-31/h6-20H,1-5H3.

What are the key properties of 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene?

15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 519.52 g/mol, XLogP of 7.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,15,17,25-tetramethyl-21-(4-methylphenyl)-10-thia-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 153498181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).