N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine

C46H27N3OS — CID 146494552

About N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine

N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine (PubChem CID 146494552) has the molecular formula C46H27N3OS and a molecular weight of 669.81 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine
• PubChem CID: 146494552
• Molecular Formula: C46H27N3OS
• Molecular Weight: 669.81 g/mol
• Exact Mass: 669.19
• IUPAC Name: N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine
• SMILES: c1ccc2c(c1)sc1c(N(c3ccc(-c4cncnc4)cc3)c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)cccc12
• InChI: InChI=1S/C46H27N3OS/c1-3-10-34-32(8-1)33-9-2-4-11-35(33)39-24-44-41(23-38(34)39)40-22-31(20-21-43(40)50-44)49(30-18-16-28(17-19-30)29-25-47-27-48-26-29)42-14-7-13-37-36-12-5-6-15-45(36)51-46(37)42/h1-27H
• InChIKey: HIRYGBYAWJYQRI-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 42.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.81
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?

The IUPAC name of N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine (CID 146494552) is N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine.

What is the SMILES notation for N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?

The canonical SMILES for N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine is c1ccc2c(c1)sc1c(N(c3ccc(-c4cncnc4)cc3)c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)cccc12.

What is the InChIKey of N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?

The InChIKey is HIRYGBYAWJYQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3OS/c1-3-10-34-32(8-1)33-9-2-4-11-35(33)39-24-44-41(23-38(34)39)40-22-31(20-21-43(40)50-44)49(30-18-16-28(17-19-30)29-25-47-27-48-26-29)42-14-7-13-37-36-12-5-6-15-45(36)51-46(37)42/h1-27H.

What are the key properties of N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine?

N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine has a molecular weight of 669.81 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-4-yl-N-(4-pyrimidin-5-ylphenyl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-amine is sourced from PubChem (CID 146494552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).