9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole

C59H38N4O2S2 — CID 139335336

IUPAC9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2cc3c(cc2c1)Cc1ccc(-c2nc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccc5sc6ccccc6c5c4)n2)cc1C3
InChIInChI=1S/C59H38N4O2S2/c1-64-43-17-19-51-47(31-43)48-32-44(65-2)18-20-52(48)63(51)42-16-13-34-24-39-26-38-25-35(12-11-33(38)23-40(39)27-41(34)28-42)57-60-58(36-14-21-55-49(29-36)45-7-3-5-9-53(45)66-55)62-59(61-57)37-15-22-56-50(30-37)46-8-4-6-10-54(46)67-56/h3-22,24-25,27-32H,23,26H2,1-2H3
InChIKeyPNFRFIHLFCIVLU-UHFFFAOYSA-N
MW899.11 g/mol
LogP15.37
Rot. Bonds6

About 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole

9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole (PubChem CID 139335336) has the molecular formula C59H38N4O2S2 and a molecular weight of 899.11 g/mol. Its IUPAC name is 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole.

Molecular Properties

Compound Name9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole
PubChem CID139335336
Molecular FormulaC59H38N4O2S2
Molecular Weight899.11 g/mol
Exact Mass898.24
IUPAC Name9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole
SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2cc3c(cc2c1)Cc1ccc(-c2nc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccc5sc6ccccc6c5c4)n2)cc1C3
InChIInChI=1S/C59H38N4O2S2/c1-64-43-17-19-51-47(31-43)48-32-44(65-2)18-20-52(48)63(51)42-16-13-34-24-39-26-38-25-35(12-11-33(38)23-40(39)27-41(34)28-42)57-60-58(36-14-21-55-49(29-36)45-7-3-5-9-53(45)66-55)62-59(61-57)37-15-22-56-50(30-37)46-8-4-6-10-54(46)67-56/h3-22,24-25,27-32H,23,26H2,1-2H3
InChIKeyPNFRFIHLFCIVLU-UHFFFAOYSA-N
XLogP15.37
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.11
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole?
The IUPAC name of 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole (CID 139335336) is 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole.
What is the SMILES notation for 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole?
The canonical SMILES for 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc2cc3c(cc2c1)Cc1ccc(-c2nc(-c4ccc5sc6ccccc6c5c4)nc(-c4ccc5sc6ccccc6c5c4)n2)cc1C3.
What is the InChIKey of 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole?
The InChIKey is PNFRFIHLFCIVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4O2S2/c1-64-43-17-19-51-47(31-43)48-32-44(65-2)18-20-52(48)63(51)42-16-13-34-24-39-26-38-25-35(12-11-33(38)23-40(39)27-41(34)28-42)57-60-58(36-14-21-55-49(29-36)45-7-3-5-9-53(45)66-55)62-59(61-57)37-15-22-56-50(30-37)46-8-4-6-10-54(46)67-56/h3-22,24-25,27-32H,23,26H2,1-2H3.
What are the key properties of 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole?
9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole has a molecular weight of 899.11 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-6,11-dihydrotetracen-2-yl]-3,6-dimethoxycarbazole is sourced from PubChem (CID 139335336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).