3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline

C58H38N4O2 — CID 138573539

IUPAC3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline
SMILESNc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)Oc4cc6c(cc4O5)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)n3)c2)c1
InChIInChI=1S/C58H38N4O2/c59-44-25-15-19-39(33-44)38-18-14-20-41(32-38)56-60-55(37-16-4-1-5-17-37)61-57(62-56)47-28-11-10-26-45(47)40-30-31-51-52(34-40)64-53-35-48-46-27-12-13-29-49(46)58(42-21-6-2-7-22-42,43-23-8-3-9-24-43)50(48)36-54(53)63-51/h1-36H,59H2
InChIKeyTWROGUZYTGZTMV-UHFFFAOYSA-N
MW822.97 g/mol
LogP14.05
Rot. Bonds7

About 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline

3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline (PubChem CID 138573539) has the molecular formula C58H38N4O2 and a molecular weight of 822.97 g/mol. Its IUPAC name is 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline.

Molecular Properties

Compound Name3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline
PubChem CID138573539
Molecular FormulaC58H38N4O2
Molecular Weight822.97 g/mol
Exact Mass822.30
IUPAC Name3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline
SMILESNc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)Oc4cc6c(cc4O5)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)n3)c2)c1
InChIInChI=1S/C58H38N4O2/c59-44-25-15-19-39(33-44)38-18-14-20-41(32-38)56-60-55(37-16-4-1-5-17-37)61-57(62-56)47-28-11-10-26-45(47)40-30-31-51-52(34-40)64-53-35-48-46-27-12-13-29-49(46)58(42-21-6-2-7-22-42,43-23-8-3-9-24-43)50(48)36-54(53)63-51/h1-36H,59H2
InChIKeyTWROGUZYTGZTMV-UHFFFAOYSA-N
XLogP14.05
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.97
LogP ≤ 514.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline with MolForge

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Related Compounds

2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138573974
2-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138573346
2-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 138576122
4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-2-phenylquinazoline
CID 138573827
2,4-diphenyl-6-[2-[2-[7'-[3-[4-phenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]phenyl]-1,3,5-triazine
CID 146343033
3-[3-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 138576048
2,4-diphenyl-6-[3-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[3-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(3,9,9-triphenylfluoren-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 159302076
3-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]pyridine
CID 138574269
2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 139521072
2-(9,9-diphenylfluoren-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 122416353
2-[3-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-(9,9-diphenylxanthen-2-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 161404978
2-[2-(8,8-diphenylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine
CID 138576044

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline?
The IUPAC name of 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline (CID 138573539) is 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline.
What is the SMILES notation for 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline?
The canonical SMILES for 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline is Nc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccc5c(c4)Oc4cc6c(cc4O5)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)n3)c2)c1.
What is the InChIKey of 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline?
The InChIKey is TWROGUZYTGZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4O2/c59-44-25-15-19-39(33-44)38-18-14-20-41(32-38)56-60-55(37-16-4-1-5-17-37)61-57(62-56)47-28-11-10-26-45(47)40-30-31-51-52(34-40)64-53-35-48-46-27-12-13-29-49(46)58(42-21-6-2-7-22-42,43-23-8-3-9-24-43)50(48)36-54(53)63-51/h1-36H,59H2.
What are the key properties of 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline?
3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline has a molecular weight of 822.97 g/mol, XLogP of 14.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]aniline is sourced from PubChem (CID 138573539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).