5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole

C45H31N3 — CID 149213890

IUPAC5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole
SMILESCC1(C)C2=C(C(c3ccc4c5c(cccc35)-c3ccccc3-4)=NC(n3c4ccccc4c4cc5ccccc5cc43)N2)c2ccccc21
InChIInChI=1S/C45H31N3/c1-45(2)37-20-9-7-17-35(37)41-42(34-23-22-33-29-15-6-5-14-28(29)31-18-11-19-32(34)40(31)33)46-44(47-43(41)45)48-38-21-10-8-16-30(38)36-24-26-12-3-4-13-27(26)25-39(36)48/h3-25,44,47H,1-2H3
InChIKeyXHCPTYWVYWNPKL-UHFFFAOYSA-N
MW613.76 g/mol
LogP11.00
Rot. Bonds2

About 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole

5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole (PubChem CID 149213890) has the molecular formula C45H31N3 and a molecular weight of 613.76 g/mol. Its IUPAC name is 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole.

Molecular Properties

Compound Name5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole
PubChem CID149213890
Molecular FormulaC45H31N3
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole
SMILESCC1(C)C2=C(C(c3ccc4c5c(cccc35)-c3ccccc3-4)=NC(n3c4ccccc4c4cc5ccccc5cc43)N2)c2ccccc21
InChIInChI=1S/C45H31N3/c1-45(2)37-20-9-7-17-35(37)41-42(34-23-22-33-29-15-6-5-14-28(29)31-18-11-19-32(34)40(31)33)46-44(47-43(41)45)48-38-21-10-8-16-30(38)36-24-26-12-3-4-13-27(26)25-39(36)48/h3-25,44,47H,1-2H3
InChIKeyXHCPTYWVYWNPKL-UHFFFAOYSA-N
XLogP11.00
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenyl-1,2-dihydroquinazolin-2-yl)carbazole
CID 129312385
7-methyl-7-phenyl-5-(4-phenyl-1,2-dihydroquinazolin-2-yl)indeno[2,1-b]carbazole
CID 145377266
5-[2-(9,9-dimethylfluoren-3-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146185210
24-[4-(9,9-dimethylfluoren-2-yl)-1,2-dihydrobenzo[h]quinazolin-2-yl]-15-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 126634763
5-(2-dibenzothiophen-3-yl-1,9,9-trimethyl-2H-indeno[2,1-d]pyrimidin-4-yl)benzo[b]carbazole
CID 166945412
5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 166945452
3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]fluoranthene
CID 58569056
3-(4,6-diphenyl-1,2-dihydroquinazolin-2-yl)-15,15-dimethyl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 129295251
11-(4-fluoranthen-3-ylnaphthalen-1-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 118580626
3-[6-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]fluoranthene
CID 58569042
21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58175326
11-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 166961471

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole?
The IUPAC name of 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole (CID 149213890) is 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole.
What is the SMILES notation for 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole?
The canonical SMILES for 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole is CC1(C)C2=C(C(c3ccc4c5c(cccc35)-c3ccccc3-4)=NC(n3c4ccccc4c4cc5ccccc5cc43)N2)c2ccccc21.
What is the InChIKey of 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole?
The InChIKey is XHCPTYWVYWNPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3/c1-45(2)37-20-9-7-17-35(37)41-42(34-23-22-33-29-15-6-5-14-28(29)31-18-11-19-32(34)40(31)33)46-44(47-43(41)45)48-38-21-10-8-16-30(38)36-24-26-12-3-4-13-27(26)25-39(36)48/h3-25,44,47H,1-2H3.
What are the key properties of 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole?
5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole has a molecular weight of 613.76 g/mol, XLogP of 11.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole is sourced from PubChem (CID 149213890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).