dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane

C42H25PS — CID 144896343

About dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane

dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane (PubChem CID 144896343) has the molecular formula C42H25PS and a molecular weight of 592.70 g/mol. Its IUPAC name is dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane.

Molecular Properties

• Compound Name: dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane
• PubChem CID: 144896343
• Molecular Formula: C42H25PS
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.14
• IUPAC Name: dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane
• SMILES: c1ccc2c(c1)-c1cccc3c1c-2cc1sc2cc(P(c4ccc5ccccc5c4)c4ccc5ccccc5c4)ccc2c13
• InChI: InChI=1S/C42H25PS/c1-3-10-28-22-30(18-16-26(28)8-1)43(31-19-17-27-9-2-4-11-29(27)23-31)32-20-21-36-39(24-32)44-40-25-38-34-13-6-5-12-33(34)35-14-7-15-37(41(35)38)42(36)40/h1-25H
• InChIKey: YJIHHWZWZPVGPN-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane?

The IUPAC name of dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane (CID 144896343) is dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane.

What is the SMILES notation for dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane?

The canonical SMILES for dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane is c1ccc2c(c1)-c1cccc3c1c-2cc1sc2cc(P(c4ccc5ccccc5c4)c4ccc5ccccc5c4)ccc2c13.

What is the InChIKey of dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane?

The InChIKey is YJIHHWZWZPVGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25PS/c1-3-10-28-22-30(18-16-26(28)8-1)43(31-19-17-27-9-2-4-11-29(27)23-31)32-20-21-36-39(24-32)44-40-25-38-34-13-6-5-12-33(34)35-14-7-15-37(41(35)38)42(36)40/h1-25H.

What are the key properties of dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane?

dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane has a molecular weight of 592.70 g/mol, XLogP of 10.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for dinaphthalen-2-yl(9-thiahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaen-6-yl)phosphane is sourced from PubChem (CID 144896343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).