4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione

C52H36N4O2 — CID 164951117

IUPAC4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4n2c13
InChIInChI=1S/C52H36N4O2/c1-29-22-31(3)47-40(24-29)41-25-30(2)23-32(4)48(41)55(47)36-19-21-45-42(27-36)51(58)39-17-11-16-38-49(39)56(45)46-26-35(18-20-37(46)50(38)57)52-53-43(33-12-7-5-8-13-33)28-44(54-52)34-14-9-6-10-15-34/h5-28H,1-4H3
InChIKeyFEMOIJGEKOMZQI-UHFFFAOYSA-N
MW748.89 g/mol
LogP11.68
Rot. Bonds4

About 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione

4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione (PubChem CID 164951117) has the molecular formula C52H36N4O2 and a molecular weight of 748.89 g/mol. Its IUPAC name is 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione.

Molecular Properties

Compound Name4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
PubChem CID164951117
Molecular FormulaC52H36N4O2
Molecular Weight748.89 g/mol
Exact Mass748.28
IUPAC Name4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
SMILESCc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4n2c13
InChIInChI=1S/C52H36N4O2/c1-29-22-31(3)47-40(24-29)41-25-30(2)23-32(4)48(41)55(47)36-19-21-45-42(27-36)51(58)39-17-11-16-38-49(39)56(45)46-26-35(18-20-37(46)50(38)57)52-53-43(33-12-7-5-8-13-33)28-44(54-52)34-14-9-6-10-15-34/h5-28H,1-4H3
InChIKeyFEMOIJGEKOMZQI-UHFFFAOYSA-N
XLogP11.68
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.89
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione with MolForge

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Related Compounds

9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3,6,8-tetramethylcarbazole
CID 155766144
10-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]acridin-9-one
CID 90209129
4-(3,5-dimethylphenyl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 176758787
3,6-di(carbazol-9-yl)-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 126730061
4-[3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-5-phenylphenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 176758840
3-carbazol-9-yl-9-[4-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 126730445
4-(2,6-diphenylpyrimidin-4-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 159186734
3-carbazol-9-yl-9-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole;9-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-3,6-dimethylcarbazole
CID 161152563
4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 176758762
3-carbazol-9-yl-6-(3,6-dimethylcarbazol-9-yl)-9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 126730006
9-[9-[4-[4-[2,6-bis(3-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]-3,6-dimethylcarbazole
CID 126730480
3-carbazol-9-yl-9-[4-[4-[2-(2-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[4-[2-(3-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole;3-carbazol-9-yl-9-[4-[4-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 158213492

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?
The IUPAC name of 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione (CID 164951117) is 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione.
What is the SMILES notation for 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?
The canonical SMILES for 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione is Cc1cc(C)c2c(c1)c1cc(C)cc(C)c1n2-c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4n2c13.
What is the InChIKey of 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?
The InChIKey is FEMOIJGEKOMZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4O2/c1-29-22-31(3)47-40(24-29)41-25-30(2)23-32(4)48(41)55(47)36-19-21-45-42(27-36)51(58)39-17-11-16-38-49(39)56(45)46-26-35(18-20-37(46)50(38)57)52-53-43(33-12-7-5-8-13-33)28-44(54-52)34-14-9-6-10-15-34/h5-28H,1-4H3.
What are the key properties of 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione?
4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione has a molecular weight of 748.89 g/mol, XLogP of 11.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diphenylpyrimidin-2-yl)-17-(1,3,6,8-tetramethylcarbazol-9-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 164951117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).