5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole

C47H32N4S — CID 134204018

IUPAC5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole
SMILESC=C/C=C\c1sc2c(-c3nc(-c4ccccc4)cc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)n3)cccc2c1C
InChIInChI=1S/C47H32N4S/c1-3-4-26-42-30(2)33-22-15-23-37(46(33)52-42)47-48-38(31-16-7-5-8-17-31)29-43(49-47)51-40-25-14-12-21-36(40)44-41(51)28-27-35-34-20-11-13-24-39(34)50(45(35)44)32-18-9-6-10-19-32/h3-29H,1H2,2H3/b26-4-
InChIKeyLQDAQFFZYWUHKS-USTVTTKFSA-N
MW684.87 g/mol
LogP12.73
Rot. Bonds6

About 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole

5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole (PubChem CID 134204018) has the molecular formula C47H32N4S and a molecular weight of 684.87 g/mol. Its IUPAC name is 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole
PubChem CID134204018
Molecular FormulaC47H32N4S
Molecular Weight684.87 g/mol
Exact Mass684.23
IUPAC Name5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole
SMILESC=C/C=C\c1sc2c(-c3nc(-c4ccccc4)cc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)n3)cccc2c1C
InChIInChI=1S/C47H32N4S/c1-3-4-26-42-30(2)33-22-15-23-37(46(33)52-42)47-48-38(31-16-7-5-8-17-31)29-43(49-47)51-40-25-14-12-21-36(40)44-41(51)28-27-35-34-20-11-13-24-39(34)50(45(35)44)32-18-9-6-10-19-32/h3-29H,1H2,2H3/b26-4-
InChIKeyLQDAQFFZYWUHKS-USTVTTKFSA-N
XLogP12.73
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-5-phenylindolo[3,2-c]carbazole
CID 134168986
9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-5,12-diphenylindolo[3,2-c]carbazole
CID 122501672
5-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139497018
11-[2-dibenzofuran-1-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-b]carbazole;11-(2-dibenzofuran-2-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-b]carbazole;5-(2-dibenzofuran-3-yl-6-phenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazole
CID 159307474
9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937249
5-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole
CID 138653760
1-[8-[4-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-1-benzothiophen-7-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-phenylcarbazole
CID 166802146
12-(4-carbazol-9-ylphenyl)-5-(4,6-diphenyl-2-pyridinyl)indolo[3,2-c]carbazole
CID 144650064
2-(2,6-diphenyl-4-pyridinyl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)-1,3-thiazole
CID 118300893
5-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 155240549
5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 118154221
5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
CID 118154172

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole?
The IUPAC name of 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole (CID 134204018) is 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole.
What is the SMILES notation for 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole?
The canonical SMILES for 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole is C=C/C=C\c1sc2c(-c3nc(-c4ccccc4)cc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)n3)cccc2c1C.
What is the InChIKey of 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole?
The InChIKey is LQDAQFFZYWUHKS-USTVTTKFSA-N. The full InChI is InChI=1S/C47H32N4S/c1-3-4-26-42-30(2)33-22-15-23-37(46(33)52-42)47-48-38(31-16-7-5-8-17-31)29-43(49-47)51-40-25-14-12-21-36(40)44-41(51)28-27-35-34-20-11-13-24-39(34)50(45(35)44)32-18-9-6-10-19-32/h3-29H,1H2,2H3/b26-4-.
What are the key properties of 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole?
5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole has a molecular weight of 684.87 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzothiophen-7-yl]-6-phenylpyrimidin-4-yl]-12-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 134204018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).