[4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane

C41H30N4O2Si — CID 176647014

IUPAC[4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
SMILESC[Si](C)(C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccc6ccc7oc8ccccc8c7c6c5o4)c3)n2)cc1
InChIInChI=1S/C41H30N4O2Si/c1-48(2,3)30-20-16-27(17-21-30)39-43-38(26-10-5-4-6-11-26)44-40(45-39)28-12-9-13-29(24-28)41-42-32-22-18-25-19-23-34-36(35(25)37(32)47-41)31-14-7-8-15-33(31)46-34/h4-24H,1-3H3
InChIKeyJGKWPLFHTRRPGO-UHFFFAOYSA-N
MW638.80 g/mol
LogP10.28
Rot. Bonds5

About [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane

[4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane (PubChem CID 176647014) has the molecular formula C41H30N4O2Si and a molecular weight of 638.80 g/mol. Its IUPAC name is [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane.

Molecular Properties

Compound Name[4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
PubChem CID176647014
Molecular FormulaC41H30N4O2Si
Molecular Weight638.80 g/mol
Exact Mass638.21
IUPAC Name[4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
SMILESC[Si](C)(C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccc6ccc7oc8ccccc8c7c6c5o4)c3)n2)cc1
InChIInChI=1S/C41H30N4O2Si/c1-48(2,3)30-20-16-27(17-21-30)39-43-38(26-10-5-4-6-11-26)44-40(45-39)28-12-9-13-29(24-28)41-42-32-22-18-25-19-23-34-36(35(25)37(32)47-41)31-14-7-8-15-33(31)46-34/h4-24H,1-3H3
InChIKeyJGKWPLFHTRRPGO-UHFFFAOYSA-N
XLogP10.28
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane with MolForge

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Related Compounds

17-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647114
[4-[3-[3-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-trimethylsilane
CID 176645544
9-[4-[4-(4-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764267
18-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086385
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylnaphtho[2,1-g][1,3]benzoxazole
CID 134365347
[4-[4-dibenzofuran-3-yl-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
CID 176645393
2-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 176877809
17-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631536
18-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-phenyl-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647248
9-[4-(3-dibenzofuran-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764260
18-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086070
5-phenyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 176647012

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane?
The IUPAC name of [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane (CID 176647014) is [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane.
What is the SMILES notation for [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane?
The canonical SMILES for [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane is C[Si](C)(C)c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4nc5ccc6ccc7oc8ccccc8c7c6c5o4)c3)n2)cc1.
What is the InChIKey of [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane?
The InChIKey is JGKWPLFHTRRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O2Si/c1-48(2,3)30-20-16-27(17-21-30)39-43-38(26-10-5-4-6-11-26)44-40(45-39)28-12-9-13-29(24-28)41-42-32-22-18-25-19-23-34-36(35(25)37(32)47-41)31-14-7-8-15-33(31)46-34/h4-24H,1-3H3.
What are the key properties of [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane?
[4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane has a molecular weight of 638.80 g/mol, XLogP of 10.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaen-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane is sourced from PubChem (CID 176647014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).