3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one

C49H31N5O — CID 155152461

IUPAC3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one
SMILESO=c1c2c3ccccc3n(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2c2cc3c4ccccc4n(-c4ccccc4)c3cc2n1-c1ccccc1
InChIInChI=1S/C49H31N5O/c55-48-46-37-26-14-16-28-43(37)54(49-50-40(32-17-5-1-6-18-32)30-41(51-49)33-19-7-2-8-20-33)47(46)39-29-38-36-25-13-15-27-42(36)52(34-21-9-3-10-22-34)44(38)31-45(39)53(48)35-23-11-4-12-24-35/h1-31H
InChIKeyCKDWLKYRDFWCNT-UHFFFAOYSA-N
MW705.82 g/mol
LogP11.31
Rot. Bonds5

About 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one

3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one (PubChem CID 155152461) has the molecular formula C49H31N5O and a molecular weight of 705.82 g/mol. Its IUPAC name is 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one.

Molecular Properties

Compound Name3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one
PubChem CID155152461
Molecular FormulaC49H31N5O
Molecular Weight705.82 g/mol
Exact Mass705.25
IUPAC Name3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one
SMILESO=c1c2c3ccccc3n(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2c2cc3c4ccccc4n(-c4ccccc4)c3cc2n1-c1ccccc1
InChIInChI=1S/C49H31N5O/c55-48-46-37-26-14-16-28-43(37)54(49-50-40(32-17-5-1-6-18-32)30-41(51-49)33-19-7-2-8-20-33)47(46)39-29-38-36-25-13-15-27-42(36)52(34-21-9-3-10-22-34)44(38)31-45(39)53(48)35-23-11-4-12-24-35/h1-31H
InChIKeyCKDWLKYRDFWCNT-UHFFFAOYSA-N
XLogP11.31
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.82
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-7-phenylindolo[2,3-b]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 161105054
9-(4,6-diphenylpyrimidin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(4,6-diphenylpyrimidin-2-yl)-12-phenylindolo[3,2-c]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 157494844
11-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-8-(9-phenylcarbazol-3-yl)indolo[3,2-c]isoquinolin-5-one
CID 164807145
7-[4-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-b]carbazole
CID 121385422
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-(4,6-diphenylpyrimidin-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 158138406
9-(4-carbazol-9-ylphenyl)-14-(4,6-diphenylpyrimidin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937291
9-carbazol-9-yl-12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole;10-carbazol-9-yl-12-(4,6-diphenylpyrimidin-2-yl)-5-phenylindolo[3,2-c]carbazole;12-(4,6-diphenylpyrimidin-2-yl)-5-(2-phenylphenyl)indolo[3,2-c]carbazole
CID 161451150
7-phenyl-5-[4-[4-phenyl-6-(4-phenylphenyl)-2-pyridinyl]phenyl]indolo[2,3-b]carbazole
CID 155240607
12-[4,6-bis(4-ethylphenyl)pyrimidin-2-yl]-5-phenylindolo[3,2-c]carbazole
CID 118504640
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 161114464
4,12-diphenyl-16-triphenylen-2-yl-4,12,16-triazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),5,7,9,14,17,19,21,23-decaen-3-one
CID 164807131
5-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118301344

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one?
The IUPAC name of 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one (CID 155152461) is 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one.
What is the SMILES notation for 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one?
The canonical SMILES for 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one is O=c1c2c3ccccc3n(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2c2cc3c4ccccc4n(-c4ccccc4)c3cc2n1-c1ccccc1.
What is the InChIKey of 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one?
The InChIKey is CKDWLKYRDFWCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5O/c55-48-46-37-26-14-16-28-43(37)54(49-50-40(32-17-5-1-6-18-32)30-41(51-49)33-19-7-2-8-20-33)47(46)39-29-38-36-25-13-15-27-42(36)52(34-21-9-3-10-22-34)44(38)31-45(39)53(48)35-23-11-4-12-24-35/h1-31H.
What are the key properties of 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one?
3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one has a molecular weight of 705.82 g/mol, XLogP of 11.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diphenylpyrimidin-2-yl)-12,16-diphenyl-3,12,16-triazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(13),2(10),4,6,8,14,17,19,21,23-decaen-11-one is sourced from PubChem (CID 155152461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).