7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole

C47H31N7 — CID 156571392

IUPAC7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole
SMILESC1=CC2c3cc4c5ccccc5n(-c5nccc(-c6nc(-c7ccccc7)nc(-c7ccc8ccccc8c7)n6)n5)c4cc3N(c3ccccc3)C2C=C1
InChIInChI=1S/C47H31N7/c1-3-14-31(15-4-1)44-50-45(33-24-23-30-13-7-8-16-32(30)27-33)52-46(51-44)39-25-26-48-47(49-39)54-41-22-12-10-20-36(41)38-28-37-35-19-9-11-21-40(35)53(42(37)29-43(38)54)34-17-5-2-6-18-34/h1-29,35,40H
InChIKeyKLSDFDNYFQMXHB-UHFFFAOYSA-N
MW693.81 g/mol
LogP10.64
Rot. Bonds5

About 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole

7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole (PubChem CID 156571392) has the molecular formula C47H31N7 and a molecular weight of 693.81 g/mol. Its IUPAC name is 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole
PubChem CID156571392
Molecular FormulaC47H31N7
Molecular Weight693.81 g/mol
Exact Mass693.26
IUPAC Name7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole
SMILESC1=CC2c3cc4c5ccccc5n(-c5nccc(-c6nc(-c7ccccc7)nc(-c7ccc8ccccc8c7)n6)n5)c4cc3N(c3ccccc3)C2C=C1
InChIInChI=1S/C47H31N7/c1-3-14-31(15-4-1)44-50-45(33-24-23-30-13-7-8-16-32(30)27-33)52-46(51-44)39-25-26-48-47(49-39)54-41-22-12-10-20-36(41)38-28-37-35-19-9-11-21-40(35)53(42(37)29-43(38)54)34-17-5-2-6-18-34/h1-29,35,40H
InChIKeyKLSDFDNYFQMXHB-UHFFFAOYSA-N
XLogP10.64
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 138743723
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
5-(4-naphthalen-2-yl-7-phenylquinazolin-2-yl)-11-[3-(4-phenylphenyl)phenyl]-4a,12b-dihydroindolo[3,2-b]carbazole
CID 163882271
5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 130417457
16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene
CID 145403925
11-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-4a,12a-dihydroindolo[2,3-a]carbazole
CID 123849393
3,9-diphenyl-6-[9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazol-3-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazole
CID 158736028
5-[2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)cyclohepta[d]pyrimidin-4-yl]benzo[b]carbazole
CID 147082083
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4a,12c-dihydroindolo[3,2-c]carbazole
CID 134271208
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
2-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;2-[9-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-naphthalen-2-ylcarbazole
CID 159640568

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole?
The IUPAC name of 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole (CID 156571392) is 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole is C1=CC2c3cc4c5ccccc5n(-c5nccc(-c6nc(-c7ccccc7)nc(-c7ccc8ccccc8c7)n6)n5)c4cc3N(c3ccccc3)C2C=C1.
What is the InChIKey of 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole?
The InChIKey is KLSDFDNYFQMXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N7/c1-3-14-31(15-4-1)44-50-45(33-24-23-30-13-7-8-16-32(30)27-33)52-46(51-44)39-25-26-48-47(49-39)54-41-22-12-10-20-36(41)38-28-37-35-19-9-11-21-40(35)53(42(37)29-43(38)54)34-17-5-2-6-18-34/h1-29,35,40H.
What are the key properties of 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole?
7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole has a molecular weight of 693.81 g/mol, XLogP of 10.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole is sourced from PubChem (CID 156571392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).