21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C54H35N3 — CID 129124168

IUPAC21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5ccc6c(c45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C54H35N3/c1-5-17-36(18-6-1)48-35-49(57-53(56-48)39-19-7-2-8-20-39)37-29-31-38(32-30-37)52-51-43(42-25-14-16-28-47(42)55-52)33-34-46-50(51)44-26-13-15-27-45(44)54(46,40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-35H
InChIKeyOUBARFQZZUNDAV-UHFFFAOYSA-N
MW725.90 g/mol
LogP13.21
Rot. Bonds6

About 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129124168) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID129124168
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC Name21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5ccc6c(c45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C54H35N3/c1-5-17-36(18-6-1)48-35-49(57-53(56-48)39-19-7-2-8-20-39)37-29-31-38(32-30-37)52-51-43(42-25-14-16-28-47(42)55-52)33-34-46-50(51)44-26-13-15-27-45(44)54(46,40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-35H
InChIKeyOUBARFQZZUNDAV-UHFFFAOYSA-N
XLogP13.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124443
17-(2,6-diphenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]
CID 146615942
21-[3-diphenylphosphoryl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]
CID 130394019
21-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124167
10,10-diphenyl-14-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-14-[4-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 159106365
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene-9,9'-thioxanthene]
CID 146615937
6'-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]quinoline]
CID 168855290
4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168779870
5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline
CID 164810903
2-[4-(7,7-diphenylbenzo[c]fluoren-2-yl)phenyl]-4-phenylquinazoline
CID 155465448
4-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168778038
2-(7,7-diphenylbenzo[c]fluoren-3-yl)-3-phenylquinoxaline
CID 155465500

Frequently Asked Questions

What is the IUPAC name of 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129124168) is 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5ccc6c(c45)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is OUBARFQZZUNDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-5-17-36(18-6-1)48-35-49(57-53(56-48)39-19-7-2-8-20-39)37-29-31-38(32-30-37)52-51-43(42-25-14-16-28-47(42)55-52)33-34-46-50(51)44-26-13-15-27-45(44)54(46,40-21-9-3-10-22-40)41-23-11-4-12-24-41/h1-35H.
What are the key properties of 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 725.90 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129124168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).