2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole

C46H27NS4 — CID 89375693

IUPAC2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole
SMILESc1ccc(-n2cc3c4ccc(-c5cccc6c5Sc5ccccc5S6)cc4c4cc(-c5cccc6c5Sc5ccccc5S6)ccc4c3c2)cc1
InChIInChI=1S/C46H27NS4/c1-2-10-30(11-3-1)47-26-37-33-22-20-28(31-12-8-18-43-45(31)50-41-16-6-4-14-39(41)48-43)24-35(33)36-25-29(21-23-34(36)38(37)27-47)32-13-9-19-44-46(32)51-42-17-7-5-15-40(42)49-44/h1-27H
InChIKeyJWRXIHNLLJICNT-UHFFFAOYSA-N
MW722.00 g/mol
LogP14.50
Rot. Bonds3

About 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole

2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole (PubChem CID 89375693) has the molecular formula C46H27NS4 and a molecular weight of 722.00 g/mol. Its IUPAC name is 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole.

Molecular Properties

Compound Name2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole
PubChem CID89375693
Molecular FormulaC46H27NS4
Molecular Weight722.00 g/mol
Exact Mass721.10
IUPAC Name2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole
SMILESc1ccc(-n2cc3c4ccc(-c5cccc6c5Sc5ccccc5S6)cc4c4cc(-c5cccc6c5Sc5ccccc5S6)ccc4c3c2)cc1
InChIInChI=1S/C46H27NS4/c1-2-10-30(11-3-1)47-26-37-33-22-20-28(31-12-8-18-43-45(31)50-41-16-6-4-14-39(41)48-43)24-35(33)36-25-29(21-23-34(36)38(37)27-47)32-13-9-19-44-46(32)51-42-17-7-5-15-40(42)49-44/h1-27H
InChIKeyJWRXIHNLLJICNT-UHFFFAOYSA-N
XLogP14.50
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.00
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
2-dibenzofuran-4-yl-4-thianthren-1-yl-6-triphenylen-2-yl-1,3,5-triazine
CID 129223965
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 89457439
1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene
CID 153290311
9-phenyl-3-(1-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698293
15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-18,25-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2(14),3,5,7,9,12,17(26),19,21,23,27-dodecaene
CID 134176068
9-phenyl-4-[3-[7-[3-(9-phenylcarbazol-4-yl)phenyl]triphenylen-2-yl]phenyl]carbazole
CID 118490695
9-phenyl-3-(5'-phenyl-9,9'-spirobi[thioxanthene]-4'-yl)carbazole
CID 118698364
9-phenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)carbazole
CID 118698376
1-[2-(4-phenylphenyl)phenyl]-8-triphenylen-2-yl-9H-carbazole
CID 163727096
7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene
CID 88923796

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole?
The IUPAC name of 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole (CID 89375693) is 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole.
What is the SMILES notation for 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole?
The canonical SMILES for 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole is c1ccc(-n2cc3c4ccc(-c5cccc6c5Sc5ccccc5S6)cc4c4cc(-c5cccc6c5Sc5ccccc5S6)ccc4c3c2)cc1.
What is the InChIKey of 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole?
The InChIKey is JWRXIHNLLJICNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27NS4/c1-2-10-30(11-3-1)47-26-37-33-22-20-28(31-12-8-18-43-45(31)50-41-16-6-4-14-39(41)48-43)24-35(33)36-25-29(21-23-34(36)38(37)27-47)32-13-9-19-44-46(32)51-42-17-7-5-15-40(42)49-44/h1-27H.
What are the key properties of 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole?
2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole has a molecular weight of 722.00 g/mol, XLogP of 14.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole is sourced from PubChem (CID 89375693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).