N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine

C52H33BN2OS — CID 140855949

About N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine

N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine (PubChem CID 140855949) has the molecular formula C52H33BN2OS and a molecular weight of 744.73 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
• PubChem CID: 140855949
• Molecular Formula: C52H33BN2OS
• Molecular Weight: 744.73 g/mol
• Exact Mass: 744.24
• IUPAC Name: N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c(c3)Oc3cccc5c3B4c3c(ccc4ccccc34)N5c3ccccc3)c3ccc4sc5ccccc5c4c3)cc2)cc1
• InChI: InChI=1S/C52H33BN2OS/c1-3-12-34(13-4-1)35-22-25-38(26-23-35)54(39-28-31-50-43(32-39)42-18-9-10-21-49(42)57-50)40-27-29-44-48(33-40)56-47-20-11-19-45-52(47)53(44)51-41-17-8-7-14-36(41)24-30-46(51)55(45)37-15-5-2-6-16-37/h1-33H
• InChIKey: YZICTCLTWXMOMX-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.73
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine?

The IUPAC name of N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine (CID 140855949) is N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine.

What is the SMILES notation for N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine?

The canonical SMILES for N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)Oc3cccc5c3B4c3c(ccc4ccccc34)N5c3ccccc3)c3ccc4sc5ccccc5c4c3)cc2)cc1.

What is the InChIKey of N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine?

The InChIKey is YZICTCLTWXMOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33BN2OS/c1-3-12-34(13-4-1)35-22-25-38(26-23-35)54(39-28-31-50-43(32-39)42-18-9-10-21-49(42)57-50)40-27-29-44-48(33-40)56-47-20-11-19-45-52(47)53(44)51-41-17-8-7-14-36(41)24-30-46(51)55(45)37-15-5-2-6-16-37/h1-33H.

What are the key properties of N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine?

N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine has a molecular weight of 744.73 g/mol, XLogP of 12.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-2-yl-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine is sourced from PubChem (CID 140855949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).