11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C49H28N4O — CID 138513032

IUPAC11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc5ccccc5c5c4cc(-c4cc6cccnc6c6ncccc46)c4oc6ccccc6c45)ccc32)cc1
InChIInChI=1S/C49H28N4O/c1-2-13-31(14-3-1)53-41-20-8-5-15-32(41)37-27-30(22-23-42(37)53)46-39-28-38(36-26-29-12-10-24-50-47(29)48-33(36)18-11-25-51-48)49-45(35-17-6-9-21-43(35)54-49)44(39)34-16-4-7-19-40(34)52-46/h1-28H
InChIKeyWOHVDSBAKYQJMG-UHFFFAOYSA-N
MW688.79 g/mol
LogP12.81
Rot. Bonds3

About 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513032) has the molecular formula C49H28N4O and a molecular weight of 688.79 g/mol. Its IUPAC name is 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID138513032
Molecular FormulaC49H28N4O
Molecular Weight688.79 g/mol
Exact Mass688.23
IUPAC Name11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc5ccccc5c5c4cc(-c4cc6cccnc6c6ncccc46)c4oc6ccccc6c45)ccc32)cc1
InChIInChI=1S/C49H28N4O/c1-2-13-31(14-3-1)53-41-20-8-5-15-32(41)37-27-30(22-23-42(37)53)46-39-28-38(36-26-29-12-10-24-50-47(29)48-33(36)18-11-25-51-48)49-45(35-17-6-9-21-43(35)54-49)44(39)34-16-4-7-19-40(34)52-46/h1-28H
InChIKeyWOHVDSBAKYQJMG-UHFFFAOYSA-N
XLogP12.81
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.79
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene with MolForge

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Related Compounds

11,14-bis(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513515
11-(1,10-phenanthrolin-5-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138512954
11-[4-(1-phenylbenzimidazol-2-yl)phenyl]-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513039
14-(9-phenylcarbazol-3-yl)-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513509
14-(9,9-diphenylfluoren-2-yl)-11-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513036
24-(9-phenylcarbazol-3-yl)-9-oxa-25-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 126702233
14-[3-[7-(1,10-phenanthrolin-5-yl)triphenylen-2-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231171
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzofuran-4-yl]carbazole
CID 149165800
11-(1,10-phenanthrolin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513096
12-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-a]carbazole
CID 134530273
12-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-a]carbazole
CID 134530399
14-phenyl-2-[3-(9-phenylcarbazol-3-yl)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 155246805

Frequently Asked Questions

What is the IUPAC name of 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The IUPAC name of 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513032) is 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.
What is the SMILES notation for 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The canonical SMILES for 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-n2c3ccccc3c3cc(-c4nc5ccccc5c5c4cc(-c4cc6cccnc6c6ncccc46)c4oc6ccccc6c45)ccc32)cc1.
What is the InChIKey of 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The InChIKey is WOHVDSBAKYQJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4O/c1-2-13-31(14-3-1)53-41-20-8-5-15-32(41)37-27-30(22-23-42(37)53)46-39-28-38(36-26-29-12-10-24-50-47(29)48-33(36)18-11-25-51-48)49-45(35-17-6-9-21-43(35)54-49)44(39)34-16-4-7-19-40(34)52-46/h1-28H.
What are the key properties of 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 688.79 g/mol, XLogP of 12.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,10-phenanthrolin-5-yl)-14-(9-phenylcarbazol-3-yl)-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).