8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine

C60H41BN4OS — CID 176813147

About 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine

8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine (PubChem CID 176813147) has the molecular formula C60H41BN4OS and a molecular weight of 876.89 g/mol. Its IUPAC name is 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine.

Molecular Properties

• Compound Name: 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine
• PubChem CID: 176813147
• Molecular Formula: C60H41BN4OS
• Molecular Weight: 876.89 g/mol
• Exact Mass: 876.31
• IUPAC Name: 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)N(c1cccc2c1oc1ccccc12)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c1N2c1cccc2c4ccccc4n-3c12
• InChI: InChI=1S/C60H41BN4OS/c1-60(2,3)36-31-32-53-44(33-36)56-59(67-53)61-45-25-16-28-48-57(45)64(47-27-14-23-42-40-21-10-12-26-46(40)63(48)55(42)47)50-34-39(62(37-17-6-4-7-18-37)38-19-8-5-9-20-38)35-51(54(50)61)65(56)49-29-15-24-43-41-22-11-13-30-52(41)66-58(43)49/h4-35H,1-3H3
• InChIKey: DNBPTXLTPVTUPB-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 27.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.89
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine?

The IUPAC name of 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine (CID 176813147) is 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine.

What is the SMILES notation for 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine?

The canonical SMILES for 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine is CC(C)(C)c1ccc2sc3c(c2c1)N(c1cccc2c1oc1ccccc12)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c1N2c1cccc2c4ccccc4n-3c12.

What is the InChIKey of 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine?

The InChIKey is DNBPTXLTPVTUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN4OS/c1-60(2,3)36-31-32-53-44(33-36)56-59(67-53)61-45-25-16-28-48-57(45)64(47-27-14-23-42-40-21-10-12-26-46(40)63(48)55(42)47)50-34-39(62(37-17-6-4-7-18-37)38-19-8-5-9-20-38)35-51(54(50)61)65(56)49-29-15-24-43-41-22-11-13-30-52(41)66-58(43)49/h4-35H,1-3H3.

What are the key properties of 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine?

8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine has a molecular weight of 876.89 g/mol, XLogP of 15.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-12-dibenzofuran-4-yl-N,N-diphenyl-4-thia-12,18,30-triaza-2-boradecacyclo[16.16.1.12,13.119,23.03,11.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(11),5(10),6,8,13,15,17(37),19,21,23(36),24,26,28,31,33-hexadecaen-15-amine is sourced from PubChem (CID 176813147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).