5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one

C51H36N4O — CID 146647102

IUPAC5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one
SMILESO=c1c2ccccc2c2ccccc2n1-c1ccnc(CC2CCc3ccccc3-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)n1
InChIInChI=1S/C51H36N4O/c56-51-43-19-7-6-16-40(43)41-17-8-11-21-47(41)55(51)50-28-29-52-49(53-50)32-36-23-22-33-12-4-5-15-38(33)44-30-34(24-26-39(36)44)35-25-27-48-45(31-35)42-18-9-10-20-46(42)54(48)37-13-2-1-3-14-37/h1-21,24-31,36H,22-23,32H2
InChIKeyMZBJVAUYNVQUAO-UHFFFAOYSA-N
MW720.88 g/mol
LogP11.64
Rot. Bonds5

About 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one

5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one (PubChem CID 146647102) has the molecular formula C51H36N4O and a molecular weight of 720.88 g/mol. Its IUPAC name is 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one.

Molecular Properties

Compound Name5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one
PubChem CID146647102
Molecular FormulaC51H36N4O
Molecular Weight720.88 g/mol
Exact Mass720.29
IUPAC Name5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one
SMILESO=c1c2ccccc2c2ccccc2n1-c1ccnc(CC2CCc3ccccc3-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)n1
InChIInChI=1S/C51H36N4O/c56-51-43-19-7-6-16-40(43)41-17-8-11-21-47(41)55(51)50-28-29-52-49(53-50)32-36-23-22-33-12-4-5-15-38(33)44-30-34(24-26-39(36)44)35-25-27-48-45(31-35)42-18-9-10-20-46(42)54(48)37-13-2-1-3-14-37/h1-21,24-31,36H,22-23,32H2
InChIKeyMZBJVAUYNVQUAO-UHFFFAOYSA-N
XLogP11.64
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one with MolForge

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Related Compounds

5,7-diphenyl-9-[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]pyrido[3,2-c][2,7]naphthyridin-6-one
CID 146647275
9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-9-pyridin-1-ium-1-yl-9H-fluoren-3-yl]carbazole
CID 123866842
2-phenyl-3-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-4-one
CID 121247295
9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole
CID 131969711
5-phenyl-2-[10-phenyl-8-(9-phenylcarbazol-3-yl)-9H-acridin-2-yl]phenanthridin-6-one
CID 90379878
3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole
CID 147929350
5-phenyl-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimido[4,5-c]isoquinolin-6-one
CID 146647829
2-[4-(9-oxo-10-phenyl-10H-phenanthren-3-yl)-6-(6-oxo-5-phenylphenanthridin-2-yl)-1,3,5-triazin-2-yl]-5-phenylphenanthridin-6-one
CID 171591026
12-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4,11-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene
CID 130326495
14-phenyl-20-(9-phenylcarbazol-3-yl)-4,10-diazapentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),5,7,9,12,17(22),18,20-nonaene
CID 146300888
7-(4,11-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-13-yl)-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 130326598
9-phenyl-3-[3-(9-phenylcarbazol-3-yl)-9H-fluoren-9-yl]carbazole
CID 118423662

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one?
The IUPAC name of 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one (CID 146647102) is 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one.
What is the SMILES notation for 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one?
The canonical SMILES for 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one is O=c1c2ccccc2c2ccccc2n1-c1ccnc(CC2CCc3ccccc3-c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)n1.
What is the InChIKey of 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one?
The InChIKey is MZBJVAUYNVQUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4O/c56-51-43-19-7-6-16-40(43)41-17-8-11-21-47(41)55(51)50-28-29-52-49(53-50)32-36-23-22-33-12-4-5-15-38(33)44-30-34(24-26-39(36)44)35-25-27-48-45(31-35)42-18-9-10-20-46(42)54(48)37-13-2-1-3-14-37/h1-21,24-31,36H,22-23,32H2.
What are the key properties of 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one?
5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one has a molecular weight of 720.88 g/mol, XLogP of 11.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(9-phenylcarbazol-3-yl)-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]methyl]pyrimidin-4-yl]phenanthridin-6-one is sourced from PubChem (CID 146647102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).