15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine

C56H33BN2S2 — CID 174008265

About 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine

15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine (PubChem CID 174008265) has the molecular formula C56H33BN2S2 and a molecular weight of 808.84 g/mol. Its IUPAC name is 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine.

Molecular Properties

• Compound Name: 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine
• PubChem CID: 174008265
• Molecular Formula: C56H33BN2S2
• Molecular Weight: 808.84 g/mol
• Exact Mass: 808.22
• IUPAC Name: 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine
• SMILES: c1ccc(N(c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2c(ccc5c2sc2ccccc25)B4c2ccccc2-3)c2cc3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C56H33BN2S2/c1-2-16-35(17-3-1)58(49-31-34-15-4-5-18-37(34)38-19-6-7-21-40(38)49)36-32-45-39-20-8-11-25-46(39)57-47-30-29-44-42-23-10-13-28-52(42)61-56(44)54(47)59(50(33-36)53(45)57)48-26-14-24-43-41-22-9-12-27-51(41)60-55(43)48/h1-33H
• InChIKey: QGUUMRKTMHYAMZ-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.84
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine?

The IUPAC name of 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine (CID 174008265) is 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine.

What is the SMILES notation for 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine?

The canonical SMILES for 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine is c1ccc(N(c2cc3c4c(c2)N(c2cccc5c2sc2ccccc25)c2c(ccc5c2sc2ccccc25)B4c2ccccc2-3)c2cc3ccccc3c3ccccc23)cc1.

What is the InChIKey of 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine?

The InChIKey is QGUUMRKTMHYAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33BN2S2/c1-2-16-35(17-3-1)58(49-31-34-15-4-5-18-37(34)38-19-6-7-21-40(38)49)36-32-45-39-20-8-11-25-46(39)57-47-30-29-44-42-23-10-13-28-52(42)61-56(44)54(47)59(50(33-36)53(45)57)48-26-14-24-43-41-22-9-12-27-51(41)60-55(43)48/h1-33H.

What are the key properties of 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine?

15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine has a molecular weight of 808.84 g/mol, XLogP of 14.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-dibenzothiophen-4-yl-N-phenanthren-9-yl-N-phenyl-12-thia-15-aza-1-boraheptacyclo[14.10.1.02,14.05,13.06,11.020,27.021,26]heptacosa-2(14),3,5(13),6,8,10,16,18,20(27),21,23,25-dodecaen-18-amine is sourced from PubChem (CID 174008265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).