N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine

C44H27NOS — CID 171433480

About N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine

N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine (PubChem CID 171433480) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine
• PubChem CID: 171433480
• Molecular Formula: C44H27NOS
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.18
• IUPAC Name: N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine
• SMILES: c1ccc(-c2cc3oc4c5ccccc5c5ccccc5c4c3cc2N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc1
• InChI: InChI=1S/C44H27NOS/c1-3-13-28(14-4-1)37-27-40-38(43-35-20-9-7-17-31(35)32-18-8-10-21-36(32)44(43)46-40)26-39(37)45(29-15-5-2-6-16-29)30-23-24-34-33-19-11-12-22-41(33)47-42(34)25-30/h1-27H
• InChIKey: SHEHHVQSJOIBOZ-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine?

The IUPAC name of N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine (CID 171433480) is N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine.

What is the SMILES notation for N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine?

The canonical SMILES for N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine is c1ccc(-c2cc3oc4c5ccccc5c5ccccc5c4c3cc2N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)cc1.

What is the InChIKey of N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine?

The InChIKey is SHEHHVQSJOIBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c1-3-13-28(14-4-1)37-27-40-38(43-35-20-9-7-17-31(35)32-18-8-10-21-36(32)44(43)46-40)26-39(37)45(29-15-5-2-6-16-29)30-23-24-34-33-19-11-12-22-41(33)47-42(34)25-30/h1-27H.

What are the key properties of N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine?

N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine has a molecular weight of 617.77 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-3-yl-N,18-diphenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-17-amine is sourced from PubChem (CID 171433480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).