[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane

C34H22N3OPS — CID 126655999

About [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane

[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 126655999) has the molecular formula C34H22N3OPS and a molecular weight of 551.61 g/mol. Its IUPAC name is [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

• Compound Name: [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane
• PubChem CID: 126655999
• Molecular Formula: C34H22N3OPS
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.12
• IUPAC Name: [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane
• SMILES: S=P(c1ccccc1)(c1ccccc1)c1cnc(-c2ccc3c(c2)Oc2cccc4c5ccccc5n-3c24)nc1
• InChI: InChI=1S/C34H22N3OPS/c40-39(24-10-3-1-4-11-24,25-12-5-2-6-13-25)26-21-35-34(36-22-26)23-18-19-30-32(20-23)38-31-17-9-15-28-27-14-7-8-16-29(27)37(30)33(28)31/h1-22H
• InChIKey: WXPHTXVNAUWMLQ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The IUPAC name of [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane (CID 126655999) is [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane.

What is the SMILES notation for [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The canonical SMILES for [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane is S=P(c1ccccc1)(c1ccccc1)c1cnc(-c2ccc3c(c2)Oc2cccc4c5ccccc5n-3c24)nc1.

What is the InChIKey of [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane?

The InChIKey is WXPHTXVNAUWMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N3OPS/c40-39(24-10-3-1-4-11-24,25-12-5-2-6-13-25)26-21-35-34(36-22-26)23-18-19-30-32(20-23)38-31-17-9-15-28-27-14-7-8-16-29(27)37(30)33(28)31/h1-22H.

What are the key properties of [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane?

[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 551.61 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-16-yl)pyrimidin-5-yl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 126655999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).