7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene

C55H44N4O — CID 129310585

IUPAC7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene
SMILESCN1C(c2ccccc2)NC(c2ccc(-c3cccc(-c4cccc5c4oc4ccc6c(c45)C=Cc4ccccc4N6c4ccccc4)c3)cc2)N(C)C1c1ccccc1
InChIInChI=1S/C55H44N4O/c1-57-53(39-17-6-3-7-18-39)56-54(58(2)55(57)41-19-8-4-9-20-41)40-30-28-37(29-31-40)42-21-14-22-43(36-42)45-25-15-26-47-51-46-33-32-38-16-12-13-27-48(38)59(44-23-10-5-11-24-44)49(46)34-35-50(51)60-52(45)47/h3-36,53-56H,1-2H3
InChIKeyFRWWYXJNUIMCBK-UHFFFAOYSA-N
MW776.98 g/mol
LogP13.74
Rot. Bonds6

About 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene

7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene (PubChem CID 129310585) has the molecular formula C55H44N4O and a molecular weight of 776.98 g/mol. Its IUPAC name is 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene.

Molecular Properties

Compound Name7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene
PubChem CID129310585
Molecular FormulaC55H44N4O
Molecular Weight776.98 g/mol
Exact Mass776.35
IUPAC Name7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene
SMILESCN1C(c2ccccc2)NC(c2ccc(-c3cccc(-c4cccc5c4oc4ccc6c(c45)C=Cc4ccccc4N6c4ccccc4)c3)cc2)N(C)C1c1ccccc1
InChIInChI=1S/C55H44N4O/c1-57-53(39-17-6-3-7-18-39)56-54(58(2)55(57)41-19-8-4-9-20-41)40-30-28-37(29-31-40)42-21-14-22-43(36-42)45-25-15-26-47-51-46-33-32-38-16-12-13-27-48(38)59(44-23-10-5-11-24-44)49(46)34-35-50(51)60-52(45)47/h3-36,53-56H,1-2H3
InChIKeyFRWWYXJNUIMCBK-UHFFFAOYSA-N
XLogP13.74
TPSA34.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene with MolForge

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Related Compounds

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CID 70936203
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CID 162495178
4-(11H-benzo[b][1]benzazepin-3-yl)-11-phenylbenzo[b][1]benzazepine
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CID 144914775
6-(3-phenylphenyl)dibenzofuran-1-ol
CID 155038866
4-dibenzofuran-1-yl-2-(6-dibenzofuran-2-yldibenzofuran-4-yl)-1-methyl-6-phenyl-1,3,5-triazinane
CID 146541713
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808572
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808582
10-phenyl-2,8-bis(6-phenyldibenzofuran-4-yl)phenoxazine
CID 126612218
9-phenyl-3-[3-(6-phenyldibenzofuran-2-yl)-5-(4-phenylphenyl)phenyl]carbazole
CID 122492344
2-[3-(3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134430112
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808483

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene?
The IUPAC name of 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene (CID 129310585) is 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene.
What is the SMILES notation for 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene?
The canonical SMILES for 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene is CN1C(c2ccccc2)NC(c2ccc(-c3cccc(-c4cccc5c4oc4ccc6c(c45)C=Cc4ccccc4N6c4ccccc4)c3)cc2)N(C)C1c1ccccc1.
What is the InChIKey of 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene?
The InChIKey is FRWWYXJNUIMCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44N4O/c1-57-53(39-17-6-3-7-18-39)56-54(58(2)55(57)41-19-8-4-9-20-41)40-30-28-37(29-31-40)42-21-14-22-43(36-42)45-25-15-26-47-51-46-33-32-38-16-12-13-27-48(38)59(44-23-10-5-11-24-44)49(46)34-35-50(51)60-52(45)47/h3-36,53-56H,1-2H3.
What are the key properties of 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene?
7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene has a molecular weight of 776.98 g/mol, XLogP of 13.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1,5-dimethyl-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]phenyl]-14-phenyl-9-oxa-14-azapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3(8),4,6,11,15,17,19,21-decaene is sourced from PubChem (CID 129310585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).