11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one

C49H31N3O — CID 168933422

IUPAC11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
SMILESO=c1c2cc3c(cc2c2cc4c5ccccc5n(-c5ccccc5)c4cc2n1-c1ccccc1)c1ccccc1n3-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C49H31N3O/c53-49-43-30-46-40(37-23-11-13-26-45(37)51(46)36-22-14-17-33(27-36)32-15-4-1-5-16-32)28-39(43)42-29-41-38-24-10-12-25-44(38)50(34-18-6-2-7-19-34)47(41)31-48(42)52(49)35-20-8-3-9-21-35/h1-31H
InChIKeyZLFQFDVUDJWWOF-UHFFFAOYSA-N
MW677.81 g/mol
LogP12.01
Rot. Bonds4

About 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one

11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one (PubChem CID 168933422) has the molecular formula C49H31N3O and a molecular weight of 677.81 g/mol. Its IUPAC name is 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one.

Molecular Properties

Compound Name11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
PubChem CID168933422
Molecular FormulaC49H31N3O
Molecular Weight677.81 g/mol
Exact Mass677.25
IUPAC Name11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
SMILESO=c1c2cc3c(cc2c2cc4c5ccccc5n(-c5ccccc5)c4cc2n1-c1ccccc1)c1ccccc1n3-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C49H31N3O/c53-49-43-30-46-40(37-23-11-13-26-45(37)51(46)36-22-14-17-33(27-36)32-15-4-1-5-16-32)28-39(43)42-29-41-38-24-10-12-25-44(38)50(34-18-6-2-7-19-34)47(41)31-48(42)52(49)35-20-8-3-9-21-35/h1-31H
InChIKeyZLFQFDVUDJWWOF-UHFFFAOYSA-N
XLogP12.01
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one with MolForge

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Related Compounds

15,20-diphenyl-11-[4-(4-phenylphenyl)phenyl]-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one
CID 168933457
16-phenyl-11,19-bis(3-phenylphenyl)-11,16,19-triazaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2(14),3,5,7,9,12,18(26),20,22,24,27-dodecaen-15-one
CID 168933483
7-[4-(4-carbazol-9-ylphenyl)phenyl]-5-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 134168520
2-carbazol-9-yl-5-phenyl-7-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 134194417
7-phenyl-5-[3-[9-(3-phenylphenyl)carbazol-2-yl]phenyl]indolo[2,3-b]carbazole
CID 134168539
5-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)indolo[2,3-b]carbazole;7-phenyl-5-(9-phenylcarbazol-3-yl)indolo[2,3-b]carbazole;7-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]indolo[2,3-b]carbazole
CID 158411261
3,5-diphenyl-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 168727773
5,11-bis(3-phenylphenyl)indolo[3,2-b]carbazole;11-(3,5-diphenylphenyl)-5-phenylindolo[3,2-b]carbazole;5-phenyl-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 160597289
11-(9-phenylcarbazol-3-yl)-5-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 134168734
12-phenyl-16-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 147944550
5-[4-(9-phenylcarbazol-2-yl)phenyl]-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 134168715
23-phenyl-10-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 89417795

Frequently Asked Questions

What is the IUPAC name of 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?
The IUPAC name of 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one (CID 168933422) is 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one.
What is the SMILES notation for 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?
The canonical SMILES for 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one is O=c1c2cc3c(cc2c2cc4c5ccccc5n(-c5ccccc5)c4cc2n1-c1ccccc1)c1ccccc1n3-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?
The InChIKey is ZLFQFDVUDJWWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O/c53-49-43-30-46-40(37-23-11-13-26-45(37)51(46)36-22-14-17-33(27-36)32-15-4-1-5-16-32)28-39(43)42-29-41-38-24-10-12-25-44(38)50(34-18-6-2-7-19-34)47(41)31-48(42)52(49)35-20-8-3-9-21-35/h1-31H.
What are the key properties of 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one?
11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one has a molecular weight of 677.81 g/mol, XLogP of 12.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-diphenyl-20-(3-phenylphenyl)-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaen-16-one is sourced from PubChem (CID 168933422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).