8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine

C60H41BN4S2 — CID 176813046

About 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine

8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine (PubChem CID 176813046) has the molecular formula C60H41BN4S2 and a molecular weight of 892.96 g/mol. Its IUPAC name is 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine.

Molecular Properties

• Compound Name: 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine
• PubChem CID: 176813046
• Molecular Formula: C60H41BN4S2
• Molecular Weight: 892.96 g/mol
• Exact Mass: 892.29
• IUPAC Name: 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2sc4ccccc4c2c1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c1N2c1cccc2c4ccccc4n-3c12
• InChI: InChI=1S/C60H41BN4S2/c1-60(2,3)36-28-30-54-45(32-36)57-59(67-54)61-46-23-15-26-49-58(46)65(48-25-14-22-43-41-20-10-12-24-47(41)64(49)56(43)48)51-35-40(62(37-16-6-4-7-17-37)38-18-8-5-9-19-38)34-50(55(51)61)63(57)39-29-31-53-44(33-39)42-21-11-13-27-52(42)66-53/h4-35H,1-3H3
• InChIKey: DAKGFPLEKPIJFJ-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 14.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.96
LogP ≤ 5	15.53
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-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine?

The IUPAC name of 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine (CID 176813046) is 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine.

What is the SMILES notation for 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine?

The canonical SMILES for 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine is CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2sc4ccccc4c2c1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c1N2c1cccc2c4ccccc4n-3c12.

What is the InChIKey of 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine?

The InChIKey is DAKGFPLEKPIJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN4S2/c1-60(2,3)36-28-30-54-45(32-36)57-59(67-54)61-46-23-15-26-49-58(46)65(48-25-14-22-43-41-20-10-12-24-47(41)64(49)56(43)48)51-35-40(62(37-16-6-4-7-17-37)38-18-8-5-9-19-38)34-50(55(51)61)63(57)39-29-31-53-44(33-39)42-21-11-13-27-52(42)66-53/h4-35H,1-3H3.

What are the key properties of 8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine?

8-tert-butyl-12-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine has a molecular weight of 892.96 g/mol, XLogP of 15.53, 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-dibenzothiophen-2-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(37),14,16,19,21,23(36),24,26,28,31,33-hexadecaen-15-amine is sourced from PubChem (CID 176813046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).