13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C49H46N4O4P2+2 — CID 102113069

About 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 102113069) has the molecular formula C49H46N4O4P2+2 and a molecular weight of 816.88 g/mol. Its IUPAC name is 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

• Compound Name: 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
• PubChem CID: 102113069
• Molecular Formula: C49H46N4O4P2+2
• Molecular Weight: 816.88 g/mol
• Exact Mass: 816.30
• IUPAC Name: 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
• SMILES: CN1c2ccc3ccccc3c2-c2c(ccc3ccccc23)N(C)[PH+]1OC1OC(C)(C)OC1O[PH+]1N(C)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1C
• InChI: InChI=1S/C49H44N4O4P2/c1-49(2)54-47(56-58-50(3)39-27-23-31-15-7-11-19-35(31)43(39)44-36-20-12-8-16-32(36)24-28-40(44)51(58)4)48(55-49)57-59-52(5)41-29-25-33-17-9-13-21-37(33)45(41)46-38-22-14-10-18-34(38)26-30-42(46)53(59)6/h7-30,47-48H,1-6H3/p+2
• InChIKey: DOPQBQKPLLGDHN-UHFFFAOYSA-P
• XLogP: 12.49
• TPSA: 49.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.88
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

The IUPAC name of 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 102113069) is 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

What is the SMILES notation for 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

The canonical SMILES for 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is CN1c2ccc3ccccc3c2-c2c(ccc3ccccc23)N(C)[PH+]1OC1OC(C)(C)OC1O[PH+]1N(C)c2ccc3ccccc3c2-c2c(ccc3ccccc23)N1C.

What is the InChIKey of 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

The InChIKey is DOPQBQKPLLGDHN-UHFFFAOYSA-P. The full InChI is InChI=1S/C49H44N4O4P2/c1-49(2)54-47(56-58-50(3)39-27-23-31-15-7-11-19-35(31)43(39)44-36-20-12-8-16-32(36)24-28-40(44)51(58)4)48(55-49)57-59-52(5)41-29-25-33-17-9-13-21-37(33)45(41)46-38-22-14-10-18-34(38)26-30-42(46)53(59)6/h7-30,47-48H,1-6H3/p+2.

What are the key properties of 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 816.88 g/mol, XLogP of 12.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[5-[(12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)oxy]-2,2-dimethyl-1,3-dioxolan-4-yl]oxy]-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 102113069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).