8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

C52H35N5O — CID 142313938

IUPAC8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC=Cc1c(/C=C\C)c2cc(-c3ccc4c(c3)c3cnccc3n4-c3ccc4oc5c(-c6ccccc6)nc(-c6ccccc6)nc5c4c3)ccc2n1-c1ccccc1
InChIInChI=1S/C52H35N5O/c1-3-14-39-40-29-35(21-24-45(40)56(44(39)4-2)37-19-12-7-13-20-37)36-22-25-46-41(30-36)43-32-53-28-27-47(43)57(46)38-23-26-48-42(31-38)50-51(58-48)49(33-15-8-5-9-16-33)54-52(55-50)34-17-10-6-11-18-34/h3-32H,2H2,1H3/b14-3-
InChIKeyHPUDRDFWEKJWSH-BNNQUZSASA-N
MW745.89 g/mol
LogP13.49
Rot. Bonds7

About 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine

8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 142313938) has the molecular formula C52H35N5O and a molecular weight of 745.89 g/mol. Its IUPAC name is 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID142313938
Molecular FormulaC52H35N5O
Molecular Weight745.89 g/mol
Exact Mass745.28
IUPAC Name8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC=Cc1c(/C=C\C)c2cc(-c3ccc4c(c3)c3cnccc3n4-c3ccc4oc5c(-c6ccccc6)nc(-c6ccccc6)nc5c4c3)ccc2n1-c1ccccc1
InChIInChI=1S/C52H35N5O/c1-3-14-39-40-29-35(21-24-45(40)56(44(39)4-2)37-19-12-7-13-20-37)36-22-25-46-41(30-36)43-32-53-28-27-47(43)57(46)38-23-26-48-42(31-38)50-51(58-48)49(33-15-8-5-9-16-33)54-52(55-50)34-17-10-6-11-18-34/h3-32H,2H2,1H3/b14-3-
InChIKeyHPUDRDFWEKJWSH-BNNQUZSASA-N
XLogP13.49
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.89
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118232398
8-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606368
4,8-diphenyl-2-[8-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 167047673
2-phenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 142551150
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
CID 138534156
4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399088
14-(2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-8-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134393745
8-(8-carbazol-9-yldibenzofuran-1-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148990639
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 166726568
2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 174313578

Frequently Asked Questions

What is the IUPAC name of 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine (CID 142313938) is 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is C=Cc1c(/C=C\C)c2cc(-c3ccc4c(c3)c3cnccc3n4-c3ccc4oc5c(-c6ccccc6)nc(-c6ccccc6)nc5c4c3)ccc2n1-c1ccccc1.
What is the InChIKey of 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is HPUDRDFWEKJWSH-BNNQUZSASA-N. The full InChI is InChI=1S/C52H35N5O/c1-3-14-39-40-29-35(21-24-45(40)56(44(39)4-2)37-19-12-7-13-20-37)36-22-25-46-41(30-36)43-32-53-28-27-47(43)57(46)38-23-26-48-42(31-38)50-51(58-48)49(33-15-8-5-9-16-33)54-52(55-50)34-17-10-6-11-18-34/h3-32H,2H2,1H3/b14-3-.
What are the key properties of 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 745.89 g/mol, XLogP of 13.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]pyrido[4,3-b]indol-5-yl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 142313938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).