6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

C171H108N10S — CID 157355348

IUPAC6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4nc(-c4ccc(-n6c7ccccc7c7ccccc76)cc4)c4ccc6ccccc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4nc5c(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cccc5c5c4ccc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6c(-c7ccccc7)cccc6c6c5ccc5ccccc56)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C57H36N4.C57H35N3S.C57H37N3/c1-3-15-39(16-4-1)50-36-51(59-57(58-50)42-17-5-2-6-18-42)40-28-26-38(27-29-40)45-22-13-23-48-54-44-19-8-7-14-37(44)32-35-49(54)55(60-56(45)48)41-30-33-43(34-31-41)61-52-24-11-9-20-46(52)47-21-10-12-25-53(47)61;1-3-15-37(16-4-1)50-35-51(59-57(58-50)40-17-5-2-6-18-40)38-28-30-39(31-29-38)54-49-33-32-36-14-7-8-21-43(36)53(49)48-26-12-23-44(55(48)60-54)41-19-11-20-42(34-41)45-24-13-25-47-46-22-9-10-27-52(46)61-56(45)47;1-4-13-38(14-5-1)40-23-27-44(28-24-40)52-37-53(59-57(58-52)47-33-25-41(26-34-47)39-15-6-2-7-16-39)45-29-31-46(32-30-45)55-51-36-35-43-19-10-11-20-48(43)54(51)50-22-12-21-49(56(50)60-55)42-17-8-3-9-18-42/h1-36H;1-35H;1-37H
InChIKeyBIABFOQNRNBGQK-UHFFFAOYSA-N
MW2334.88 g/mol
LogP45.46
Rot. Bonds19

About 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine

6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (PubChem CID 157355348) has the molecular formula C171H108N10S and a molecular weight of 2334.88 g/mol. Its IUPAC name is 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
PubChem CID157355348
Molecular FormulaC171H108N10S
Molecular Weight2334.88 g/mol
Exact Mass2332.85
IUPAC Name6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5c4nc(-c4ccc(-n6c7ccccc7c7ccccc76)cc4)c4ccc6ccccc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4nc5c(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cccc5c5c4ccc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6c(-c7ccccc7)cccc6c6c5ccc5ccccc56)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C57H36N4.C57H35N3S.C57H37N3/c1-3-15-39(16-4-1)50-36-51(59-57(58-50)42-17-5-2-6-18-42)40-28-26-38(27-29-40)45-22-13-23-48-54-44-19-8-7-14-37(44)32-35-49(54)55(60-56(45)48)41-30-33-43(34-31-41)61-52-24-11-9-20-46(52)47-21-10-12-25-53(47)61;1-3-15-37(16-4-1)50-35-51(59-57(58-50)40-17-5-2-6-18-40)38-28-30-39(31-29-38)54-49-33-32-36-14-7-8-21-43(36)53(49)48-26-12-23-44(55(48)60-54)41-19-11-20-42(34-41)45-24-13-25-47-46-22-9-10-27-52(46)61-56(45)47;1-4-13-38(14-5-1)40-23-27-44(28-24-40)52-37-53(59-57(58-52)47-33-25-41(26-34-47)39-15-6-2-7-16-39)45-29-31-46(32-30-45)55-51-36-35-43-19-10-11-20-48(43)54(51)50-22-12-21-49(56(50)60-55)42-17-8-3-9-18-42/h1-36H;1-35H;1-37H
InChIKeyBIABFOQNRNBGQK-UHFFFAOYSA-N
XLogP45.46
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002334.88
LogP ≤ 545.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine with MolForge

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Related Compounds

4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 155249580
4-(4-carbazol-9-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 155249389
4-(4-carbazol-9-ylphenyl)-6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 155249601
4-(4-carbazol-9-ylphenyl)-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]benzo[k]phenanthridine;4-(4-dibenzothiophen-4-ylphenyl)-6-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[k]phenanthridine;4-triphenylen-2-yl-6-[4-(2,4,6-triphenylpyrimidin-5-yl)phenyl]benzo[k]phenanthridine
CID 158651732
6-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4-carbazol-9-ylphenyl)benzo[k]phenanthridine
CID 155249349
6-[4-(4-carbazol-9-ylphenyl)phenyl]-4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzo[k]phenanthridine;6-[4-(4-carbazol-9-ylphenyl)phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]benzo[k]phenanthridine;6-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-2-phenylbenzo[k]phenanthridine
CID 159237544
2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 153084014
11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-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 158507207
2-(3-carbazol-9-yl-5-dibenzothiophen-4-ylphenyl)-4-phenylbenzo[h]quinazoline
CID 122497144
6-[4-[6-(4-carbazol-9-ylphenyl)-4-phenyl-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]quinoline;6-[4-[6-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-2-pyridinyl]phenyl]-[1]benzofuro[3,2-c]quinoline;5-[3-[6-(4-phenanthren-2-ylnaphthalen-1-yl)-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 163998824
21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[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-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 160751929
9-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]carbazole;9-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]carbazole;9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]carbazole
CID 160961281

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
The IUPAC name of 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine (CID 157355348) is 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
The canonical SMILES for 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is c1ccc(-c2cc(-c3ccc(-c4cccc5c4nc(-c4ccc(-n6c7ccccc7c7ccccc76)cc4)c4ccc6ccccc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4nc5c(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cccc5c5c4ccc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5nc6c(-c7ccccc7)cccc6c6c5ccc5ccccc56)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
The InChIKey is BIABFOQNRNBGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4.C57H35N3S.C57H37N3/c1-3-15-39(16-4-1)50-36-51(59-57(58-50)42-17-5-2-6-18-42)40-28-26-38(27-29-40)45-22-13-23-48-54-44-19-8-7-14-37(44)32-35-49(54)55(60-56(45)48)41-30-33-43(34-31-41)61-52-24-11-9-20-46(52)47-21-10-12-25-53(47)61;1-3-15-37(16-4-1)50-35-51(59-57(58-50)40-17-5-2-6-18-40)38-28-30-39(31-29-38)54-49-33-32-36-14-7-8-21-43(36)53(49)48-26-12-23-44(55(48)60-54)41-19-11-20-42(34-41)45-24-13-25-47-46-22-9-10-27-52(46)61-56(45)47;1-4-13-38(14-5-1)40-23-27-44(28-24-40)52-37-53(59-57(58-52)47-33-25-41(26-34-47)39-15-6-2-7-16-39)45-29-31-46(32-30-45)55-51-36-35-43-19-10-11-20-48(43)54(51)50-22-12-21-49(56(50)60-55)42-17-8-3-9-18-42/h1-36H;1-35H;1-37H.
What are the key properties of 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine?
6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine has a molecular weight of 2334.88 g/mol, XLogP of 45.46, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-carbazol-9-ylphenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine;4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 157355348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).