31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine

C56H46BN3S2 — CID 164770510

About 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine

31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine (PubChem CID 164770510) has the molecular formula C56H46BN3S2 and a molecular weight of 835.95 g/mol. Its IUPAC name is 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine.

Molecular Properties

• Compound Name: 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine
• PubChem CID: 164770510
• Molecular Formula: C56H46BN3S2
• Molecular Weight: 835.95 g/mol
• Exact Mass: 835.32
• IUPAC Name: 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)c1sc4ccccc4c1n3-c1cc(N(c3ccccc3)c3cccc4sc5ccccc5c34)cc3c1B2c1cccc2c1N3C1(C)CCCCC21C
• InChI: InChI=1S/C56H46BN3S2/c1-54(2,3)33-29-38-50-41(30-33)57-40-22-15-21-39-52(40)60(56(5)28-14-13-27-55(39,56)4)44-32-35(31-43(49(44)57)59(50)51-37-20-10-12-25-46(37)62-53(38)51)58(34-17-7-6-8-18-34)42-23-16-26-47-48(42)36-19-9-11-24-45(36)61-47/h6-12,15-26,29-32H,13-14,27-28H2,1-5H3
• InChIKey: URSOOZWRHSISPH-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.95
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine?

The IUPAC name of 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine (CID 164770510) is 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine.

What is the SMILES notation for 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine?

The canonical SMILES for 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine is CC(C)(C)c1cc2c3c(c1)c1sc4ccccc4c1n3-c1cc(N(c3ccccc3)c3cccc4sc5ccccc5c34)cc3c1B2c1cccc2c1N3C1(C)CCCCC21C.

What is the InChIKey of 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine?

The InChIKey is URSOOZWRHSISPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46BN3S2/c1-54(2,3)33-29-38-50-41(30-33)57-40-22-15-21-39-52(40)60(56(5)28-14-13-27-55(39,56)4)44-32-35(31-43(49(44)57)59(50)51-37-20-10-12-25-46(37)62-53(38)51)58(34-17-7-6-8-18-34)42-23-16-26-47-48(42)36-19-9-11-24-45(36)61-47/h6-12,15-26,29-32H,13-14,27-28H2,1-5H3.

What are the key properties of 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine?

31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine has a molecular weight of 835.95 g/mol, XLogP of 14.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 31-tert-butyl-N-dibenzothiophen-1-yl-7,12-dimethyl-N-phenyl-27-thia-13,19-diaza-1-boradecacyclo[16.15.1.12,6.119,29.07,12.014,34.020,28.021,26.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),20(28),21,23,25,29(35),30,32-tridecaen-16-amine is sourced from PubChem (CID 164770510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).