13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C55H36N4O — CID 163747561

IUPAC13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESC1=C(c2ccccc2)N=C(c2ccc(-c3ccccc3)cc2)N=C(c2ccc(-c3cccc(-c4cccc(-c5ncnc6c5oc5ccc7ccccc7c56)c4)c3)cc2)C1
InChIInChI=1S/C55H36N4O/c1-3-11-36(12-4-1)37-23-27-42(28-24-37)55-58-48(40-14-5-2-6-15-40)30-31-49(59-55)41-25-21-38(22-26-41)43-16-9-17-44(33-43)45-18-10-19-46(34-45)52-54-53(57-35-56-52)51-47-20-8-7-13-39(47)29-32-50(51)60-54/h1-30,32-35H,31H2
InChIKeyLNEAUSWQMAVBFJ-UHFFFAOYSA-N
MW768.92 g/mol
LogP13.88
Rot. Bonds7

About 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 163747561) has the molecular formula C55H36N4O and a molecular weight of 768.92 g/mol. Its IUPAC name is 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID163747561
Molecular FormulaC55H36N4O
Molecular Weight768.92 g/mol
Exact Mass768.29
IUPAC Name13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESC1=C(c2ccccc2)N=C(c2ccc(-c3ccccc3)cc2)N=C(c2ccc(-c3cccc(-c4cccc(-c5ncnc6c5oc5ccc7ccccc7c56)c4)c3)cc2)C1
InChIInChI=1S/C55H36N4O/c1-3-11-36(12-4-1)37-23-27-42(28-24-37)55-58-48(40-14-5-2-6-15-40)30-31-49(59-55)41-25-21-38(22-26-41)43-16-9-17-44(33-43)45-18-10-19-46(34-45)52-54-53(57-35-56-52)51-47-20-8-7-13-39(47)29-32-50(51)60-54/h1-30,32-35H,31H2
InChIKeyLNEAUSWQMAVBFJ-UHFFFAOYSA-N
XLogP13.88
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.92
LogP ≤ 513.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Related Compounds

2-[3-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-b]quinoxaline;13-[3-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 161309558
4,7-diphenyl-2-[6-(4-phenylphenyl)dibenzofuran-1-yl]-5H-1,3-diazepine
CID 170291103
8-(4-phenylphenyl)-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 167236752
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine
CID 170292490
4-[3-(3-dibenzofuran-1-ylphenyl)phenyl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485301
2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzofuro[3,2-b]quinoxaline;13-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 158790533
15-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 153457790
4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578604
2-naphthalen-2-yl-7-phenyl-4-[6-(6-phenylnaphthalen-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-5H-1,3-diazepine
CID 170212070
4-[3-(3-carbazol-9-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578602
4-[3-(3-carbazol-9-ylphenyl)phenyl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485295
7-dibenzofuran-1-yl-2-(3-naphthalen-2-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-5H-1,3-diazepine
CID 170301964

Frequently Asked Questions

What is the IUPAC name of 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 163747561) is 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is C1=C(c2ccccc2)N=C(c2ccc(-c3ccccc3)cc2)N=C(c2ccc(-c3cccc(-c4cccc(-c5ncnc6c5oc5ccc7ccccc7c56)c4)c3)cc2)C1.
What is the InChIKey of 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is LNEAUSWQMAVBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4O/c1-3-11-36(12-4-1)37-23-27-42(28-24-37)55-58-48(40-14-5-2-6-15-40)30-31-49(59-55)41-25-21-38(22-26-41)43-16-9-17-44(33-43)45-18-10-19-46(34-45)52-54-53(57-35-56-52)51-47-20-8-7-13-39(47)29-32-50(51)60-54/h1-30,32-35H,31H2.
What are the key properties of 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 768.92 g/mol, XLogP of 13.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[3-[4-[7-phenyl-2-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]phenyl]phenyl]phenyl]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 163747561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).