1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole

C61H44N4 — CID 146480990

IUPAC1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole
SMILESC/C=C\c1nc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc2)c2c(c1C)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C61H44N4/c1-3-15-54-41(2)58-53-22-13-14-23-57(53)65(52-20-11-6-12-21-52)60(58)59(62-54)50-36-28-46(29-37-50)47-30-38-51(39-31-47)61-63-55(48-32-24-44(25-33-48)42-16-7-4-8-17-42)40-56(64-61)49-34-26-45(27-35-49)43-18-9-5-10-19-43/h3-40H,1-2H3/b15-3-
InChIKeyGTRCFJFMXCQJKW-CQPUUCJISA-N
MW833.05 g/mol
LogP15.98
Rot. Bonds9

About 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole

1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole (PubChem CID 146480990) has the molecular formula C61H44N4 and a molecular weight of 833.05 g/mol. Its IUPAC name is 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole
PubChem CID146480990
Molecular FormulaC61H44N4
Molecular Weight833.05 g/mol
Exact Mass832.36
IUPAC Name1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole
SMILESC/C=C\c1nc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc2)c2c(c1C)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C61H44N4/c1-3-15-54-41(2)58-53-22-13-14-23-57(53)65(52-20-11-6-12-21-52)60(58)59(62-54)50-36-28-46(29-37-50)47-30-38-51(39-31-47)61-63-55(48-32-24-44(25-33-48)42-16-7-4-8-17-42)40-56(64-61)49-34-26-45(27-35-49)43-18-9-5-10-19-43/h3-40H,1-2H3/b15-3-
InChIKeyGTRCFJFMXCQJKW-CQPUUCJISA-N
XLogP15.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole with MolForge

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Related Compounds

6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480609
6-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 146480611
6-[4-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-11-phenylindolo[3,2-c]quinoline
CID 156551663
7-phenyl-6-[4-[4-[6-phenyl-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]indolo[2,3-c]quinoline
CID 156551745
6-phenyl-11-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]quinoline;6-phenyl-11-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[3,2-c]quinoline
CID 159724561
11-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;11-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylindolo[3,2-c]quinoline;methane
CID 158015741
11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170063848
6-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-7-phenylindolo[2,3-c]quinoline
CID 156551653
6,12-dimethyl-11-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 134507217
7-phenyl-6-[2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]indolo[2,3-c]quinoline
CID 156551768
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-i]phenanthridine
CID 129122989
11-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3,12-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146480756

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole?
The IUPAC name of 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole (CID 146480990) is 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole.
What is the SMILES notation for 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole?
The canonical SMILES for 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole is C/C=C\c1nc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc2)c2c(c1C)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole?
The InChIKey is GTRCFJFMXCQJKW-CQPUUCJISA-N. The full InChI is InChI=1S/C61H44N4/c1-3-15-54-41(2)58-53-22-13-14-23-57(53)65(52-20-11-6-12-21-52)60(58)59(62-54)50-36-28-46(29-37-50)47-30-38-51(39-31-47)61-63-55(48-32-24-44(25-33-48)42-16-7-4-8-17-42)40-56(64-61)49-34-26-45(27-35-49)43-18-9-5-10-19-43/h3-40H,1-2H3/b15-3-.
What are the key properties of 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole?
1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole has a molecular weight of 833.05 g/mol, XLogP of 15.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-4-methyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrido[3,4-b]indole is sourced from PubChem (CID 146480990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).