2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

C50H33N3O2 — CID 138573858

About 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 138573858) has the molecular formula C50H33N3O2 and a molecular weight of 707.83 g/mol. Its IUPAC name is 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 138573858
• Molecular Formula: C50H33N3O2
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.26
• IUPAC Name: 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(ccc7ccccc76)c5)n4)c2)c1O3
• InChI: InChI=1S/C50H33N3O2/c1-50(2)41-20-9-8-18-39(41)40-28-44-45(29-42(40)50)54-43-21-11-19-38(46(43)55-44)32-15-10-16-34(26-32)48-51-47(31-13-4-3-5-14-31)52-49(53-48)35-24-25-37-33(27-35)23-22-30-12-6-7-17-36(30)37/h3-29H,1-2H3
• InChIKey: PCOKZSUOAARBRL-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	13.05
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 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 138573858) is 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(ccc7ccccc76)c5)n4)c2)c1O3.

What is the InChIKey of 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

The InChIKey is PCOKZSUOAARBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O2/c1-50(2)41-20-9-8-18-39(41)40-28-44-45(29-42(40)50)54-43-21-11-19-38(46(43)55-44)32-15-10-16-34(26-32)48-51-47(31-13-4-3-5-14-31)52-49(53-48)35-24-25-37-33(27-35)23-22-30-12-6-7-17-36(30)37/h3-29H,1-2H3.

What are the key properties of 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?

2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 707.83 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 138573858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).