11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

C53H32N4O — CID 157473231

IUPAC11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cccc(-c4nc5cc6ccccc6cc5c5oc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C53H32N4O/c1-2-13-33(14-3-1)44-32-45(34-25-27-39(28-26-34)57-47-22-9-6-19-40(47)41-20-7-10-23-48(41)57)56-53(55-44)38-18-12-17-37(29-38)51-50-42-21-8-11-24-49(42)58-52(50)43-30-35-15-4-5-16-36(35)31-46(43)54-51/h1-32H
InChIKeyCTNROGXBLNPISD-UHFFFAOYSA-N
MW740.87 g/mol
LogP13.84
Rot. Bonds5

About 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene

11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (PubChem CID 157473231) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.

Molecular Properties

Compound Name11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
PubChem CID157473231
Molecular FormulaC53H32N4O
Molecular Weight740.87 g/mol
Exact Mass740.26
IUPAC Name11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
SMILESc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cccc(-c4nc5cc6ccccc6cc5c5oc6ccccc6c45)c3)n2)cc1
InChIInChI=1S/C53H32N4O/c1-2-13-33(14-3-1)44-32-45(34-25-27-39(28-26-34)57-47-22-9-6-19-40(47)41-20-7-10-23-48(41)57)56-53(55-44)38-18-12-17-37(29-38)51-50-42-21-8-11-24-49(42)58-52(50)43-30-35-15-4-5-16-36(35)31-46(43)54-51/h1-32H
InChIKeyCTNROGXBLNPISD-UHFFFAOYSA-N
XLogP13.84
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene with MolForge

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Related Compounds

11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 162703594
11-[4-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 162703534
3-[4-[4-(3-dibenzofuran-2-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 156551185
6-[3-[4-(3-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-2-phenyl-[1]benzofuro[2,3-c]quinoline
CID 146489479
11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703565
2-[3-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]phenyl]-14-phenyl-10-oxa-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 159814052
11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 162152870
2-[3-[3-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-14-phenyl-10-oxa-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 155246992
1-[4-[2-(3-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 162455078
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenyl-3,12-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 156551219
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-2-yl]carbazole
CID 118922865
9-[4-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]carbazole
CID 58943231

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The IUPAC name of 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene (CID 157473231) is 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene.
What is the SMILES notation for 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The canonical SMILES for 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cccc(-c4nc5cc6ccccc6cc5c5oc6ccccc6c45)c3)n2)cc1.
What is the InChIKey of 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
The InChIKey is CTNROGXBLNPISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c1-2-13-33(14-3-1)44-32-45(34-25-27-39(28-26-34)57-47-22-9-6-19-40(47)41-20-7-10-23-48(41)57)56-53(55-44)38-18-12-17-37(29-38)51-50-42-21-8-11-24-49(42)58-52(50)43-30-35-15-4-5-16-36(35)31-46(43)54-51/h1-32H.
What are the key properties of 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene?
11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene has a molecular weight of 740.87 g/mol, XLogP of 13.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 157473231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).