5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole

C₄₈H₃₀BNO₃S₂ — CID 176627053

About 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole

5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole (PubChem CID 176627053) has the molecular formula C₄₈H₃₀BNO₃S₂ and a molecular weight of 743.72 g/mol. Its IUPAC name is 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176627053
• Molecular Formula: C₄₈H₃₀BNO₃S₂
• Molecular Weight: 743.72 g/mol
• Exact Mass: 743.18
• IUPAC Name: 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)Oc1cccc2c1B3c1cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c3c(sc4ccccc43)c1O2
• InChI: InChI=1S/C48H30BNO3S2/c1-48(2,3)25-19-22-39-30(23-25)44-47(55-39)49-31-24-34(41-29-13-6-9-18-38(29)54-46(41)45(31)53-37-17-10-16-36(52-44)42(37)49)50-32-14-7-4-12-28(32)40-33(50)21-20-27-26-11-5-8-15-35(26)51-43(27)40/h4-24H,1-3H3
• InChIKey: BBYUPTTUSRGIJY-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 36.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.72
LogP ≤ 5	12.29
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 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole (CID 176627053) is 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole is CC(C)(C)c1ccc2sc3c(c2c1)Oc1cccc2c1B3c1cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c3c(sc4ccccc43)c1O2.

What is the InChIKey of 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole?

The InChIKey is BBYUPTTUSRGIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BNO3S2/c1-48(2,3)25-19-22-39-30(23-25)44-47(55-39)49-31-24-34(41-29-13-6-9-18-38(29)54-46(41)45(31)53-37-17-10-16-36(52-44)42(37)49)50-32-14-7-4-12-28(32)40-33(50)21-20-27-26-11-5-8-15-35(26)51-43(27)40/h4-24H,1-3H3.

What are the key properties of 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole?

5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole has a molecular weight of 743.72 g/mol, XLogP of 12.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176627053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176627053 — identifiers, structure, computed properties (public domain)

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