bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine

C120H82N6S3 — CID 158090279

IUPACbis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1cccc2c1sc1c(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cccc12.CC(C)(C)c1cccc2c1sc1c(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cccc12.c1cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)cc(-c2cccc3c2sc2c(-c4cccc5ccccc45)cccc23)c1
InChIInChI=1S/C44H26N2S.2C38H28N2S/c1-2-13-31-27(9-1)10-6-17-33(31)37-18-8-20-39-38-19-7-16-32(43(38)47-44(37)39)30-12-5-11-28(25-30)29-21-22-36-40(26-29)34-14-3-4-15-35(34)41-42(36)46-24-23-45-41;2*1-38(2,3)33-16-8-15-31-30-14-7-13-26(36(30)41-37(31)33)25-10-6-9-23(21-25)24-17-18-29-32(22-24)27-11-4-5-12-28(27)34-35(29)40-20-19-39-34/h1-26H;2*4-22H,1-3H3
InChIKeyFOADBTPFAIGTJK-UHFFFAOYSA-N
MW1704.22 g/mol
LogP34.33
Rot. Bonds7

About bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine

bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 158090279) has the molecular formula C120H82N6S3 and a molecular weight of 1704.22 g/mol. Its IUPAC name is bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Namebis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID158090279
Molecular FormulaC120H82N6S3
Molecular Weight1704.22 g/mol
Exact Mass1702.58
IUPAC Namebis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1cccc2c1sc1c(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cccc12.CC(C)(C)c1cccc2c1sc1c(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cccc12.c1cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)cc(-c2cccc3c2sc2c(-c4cccc5ccccc45)cccc23)c1
InChIInChI=1S/C44H26N2S.2C38H28N2S/c1-2-13-31-27(9-1)10-6-17-33(31)37-18-8-20-39-38-19-7-16-32(43(38)47-44(37)39)30-12-5-11-28(25-30)29-21-22-36-40(26-29)34-14-3-4-15-35(34)41-42(36)46-24-23-45-41;2*1-38(2,3)33-16-8-15-31-30-14-7-13-26(36(30)41-37(31)33)25-10-6-9-23(21-25)24-17-18-29-32(22-24)27-11-4-5-12-28(27)34-35(29)40-20-19-39-34/h1-26H;2*4-22H,1-3H3
InChIKeyFOADBTPFAIGTJK-UHFFFAOYSA-N
XLogP34.33
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001704.22
LogP ≤ 534.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
10-[3-(4,6-diphenyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858592
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
7,10-bis[3-(3-phenanthren-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745164
3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063173
10-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858379
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[3-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158191248
10-[4-[3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063281
10-[4-[7-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063255
10-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063366
6-[6-[6-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
CID 129063325

Frequently Asked Questions

What is the IUPAC name of bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 158090279) is bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine is CC(C)(C)c1cccc2c1sc1c(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cccc12.CC(C)(C)c1cccc2c1sc1c(-c3cccc(-c4ccc5c(c4)c4ccccc4c4nccnc54)c3)cccc12.c1cc(-c2ccc3c(c2)c2ccccc2c2nccnc32)cc(-c2cccc3c2sc2c(-c4cccc5ccccc45)cccc23)c1.
What is the InChIKey of bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is FOADBTPFAIGTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2S.2C38H28N2S/c1-2-13-31-27(9-1)10-6-17-33(31)37-18-8-20-39-38-19-7-16-32(43(38)47-44(37)39)30-12-5-11-28(25-30)29-21-22-36-40(26-29)34-14-3-4-15-35(34)41-42(36)46-24-23-45-41;2*1-38(2,3)33-16-8-15-31-30-14-7-13-26(36(30)41-37(31)33)25-10-6-9-23(21-25)24-17-18-29-32(22-24)27-11-4-5-12-28(27)34-35(29)40-20-19-39-34/h1-26H;2*4-22H,1-3H3.
What are the key properties of bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine?
bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 1704.22 g/mol, XLogP of 34.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10-[3-(6-tert-butyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine);10-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 158090279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).