3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine

C105H66N6OS2 — CID 157284314

IUPAC3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine
SMILESCc1cccc(-c2ccc3sc4c(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cccc(C)c5)cc4c3c2)c1.Cc1cccc(-c2cccc3c2sc2c(-c4cnc5c6ccccc6c6ccccc6c5n4)cccc23)c1.c1ccc2c(c1)oc1c(-c3cnc4c5ccccc5c5ccccc5c4n3)cccc12
InChIInChI=1S/C42H28N2S.C35H22N2S.C28H16N2O/c1-25-9-7-11-27(19-25)29-17-18-39-35(21-29)36-22-30(28-12-8-10-26(2)20-28)23-37(42(36)45-39)38-24-43-40-33-15-5-3-13-31(33)32-14-4-6-16-34(32)41(40)44-38;1-21-9-6-10-22(19-21)23-15-7-16-28-29-17-8-18-30(35(29)38-34(23)28)31-20-36-32-26-13-4-2-11-24(26)25-12-3-5-14-27(25)33(32)37-31;1-3-11-20-17(8-1)18-9-2-4-12-21(18)27-26(20)29-16-24(30-27)23-14-7-13-22-19-10-5-6-15-25(19)31-28(22)23/h3-24H,1-2H3;2-20H,1H3;1-16H
InChIKeyBAARXCSMFAOIOL-UHFFFAOYSA-N
MW1491.86 g/mol
LogP29.37
Rot. Bonds6

About 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine

3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine (PubChem CID 157284314) has the molecular formula C105H66N6OS2 and a molecular weight of 1491.86 g/mol. Its IUPAC name is 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine
PubChem CID157284314
Molecular FormulaC105H66N6OS2
Molecular Weight1491.86 g/mol
Exact Mass1490.47
IUPAC Name3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine
SMILESCc1cccc(-c2ccc3sc4c(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cccc(C)c5)cc4c3c2)c1.Cc1cccc(-c2cccc3c2sc2c(-c4cnc5c6ccccc6c6ccccc6c5n4)cccc23)c1.c1ccc2c(c1)oc1c(-c3cnc4c5ccccc5c5ccccc5c4n3)cccc12
InChIInChI=1S/C42H28N2S.C35H22N2S.C28H16N2O/c1-25-9-7-11-27(19-25)29-17-18-39-35(21-29)36-22-30(28-12-8-10-26(2)20-28)23-37(42(36)45-39)38-24-43-40-33-15-5-3-13-31(33)32-14-4-6-16-34(32)41(40)44-38;1-21-9-6-10-22(19-21)23-15-7-16-28-29-17-8-18-30(35(29)38-34(23)28)31-20-36-32-26-13-4-2-11-24(26)25-12-3-5-14-27(25)33(32)37-31;1-3-11-20-17(8-1)18-9-2-4-12-21(18)27-26(20)29-16-24(30-27)23-14-7-13-22-19-10-5-6-15-25(19)31-28(22)23/h3-24H,1-2H3;2-20H,1H3;1-16H
InChIKeyBAARXCSMFAOIOL-UHFFFAOYSA-N
XLogP29.37
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001491.86
LogP ≤ 529.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine with MolForge

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Related Compounds

3-Dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
CID 123925014
3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline
CID 134446094
20-(4-Methoxyphenyl)-18-methyl-10-oxa-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-(9-phenylcarbazol-2-yl)-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 160627340
2-[5-[3,5-bis[5-[4-methoxy-2-(quinolin-8-ylcarbamoyl)phenyl]thiophen-2-yl]phenyl]thiophen-2-yl]-5-methoxy-N-quinolin-8-ylbenzamide
CID 176434425
9-[8-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]dibenzothiophen-2-yl]pyrido[3,4-b]indole
CID 57544060
8-(3-Dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544260
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225
9-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 57958268
4-[6-[6-[12-(2-Pyridin-4-ylphenyl)-8-thia-3,6,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]dibenzofuran-4-yl]dibenzofuran-4-yl]-12-(2,4,6-tripyridin-4-ylphenyl)-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 57958294
9-Dibenzothiophen-2-yl-3-(8-pyridin-2-yldibenzofuran-2-yl)-6-(2-pyridin-2-ylphenyl)carbazole
CID 57958319
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
6-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-4,8-bis[2-(4-methylphenyl)ethyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-2-amine
CID 58113333

Frequently Asked Questions

What is the IUPAC name of 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine (CID 157284314) is 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine is Cc1cccc(-c2ccc3sc4c(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cccc(C)c5)cc4c3c2)c1.Cc1cccc(-c2cccc3c2sc2c(-c4cnc5c6ccccc6c6ccccc6c5n4)cccc23)c1.c1ccc2c(c1)oc1c(-c3cnc4c5ccccc5c5ccccc5c4n3)cccc12.
What is the InChIKey of 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is BAARXCSMFAOIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S.C35H22N2S.C28H16N2O/c1-25-9-7-11-27(19-25)29-17-18-39-35(21-29)36-22-30(28-12-8-10-26(2)20-28)23-37(42(36)45-39)38-24-43-40-33-15-5-3-13-31(33)32-14-4-6-16-34(32)41(40)44-38;1-21-9-6-10-22(19-21)23-15-7-16-28-29-17-8-18-30(35(29)38-34(23)28)31-20-36-32-26-13-4-2-11-24(26)25-12-3-5-14-27(25)33(32)37-31;1-3-11-20-17(8-1)18-9-2-4-12-21(18)27-26(20)29-16-24(30-27)23-14-7-13-22-19-10-5-6-15-25(19)31-28(22)23/h3-24H,1-2H3;2-20H,1H3;1-16H.
What are the key properties of 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine?
3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 1491.86 g/mol, XLogP of 29.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,8-bis(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine;3-dibenzofuran-4-ylphenanthro[9,10-b]pyrazine;3-[6-(3-methylphenyl)dibenzothiophen-4-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 157284314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).