5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline

C174H112N4 — CID 158890892

IUPAC5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline
SMILESCc1cc2c(-c3cc4c5c(cccc5c3)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cccc2c(C)n1.Cc1ncc2ccccc2c1-c1cc2c3c(cccc3c1)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.Cc1nccc2c(-c3cc4c5c(cccc5c3)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cccc12.c1ccc(-c2ncc(-c3cc4c5c(cccc5c3)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C47H29N.C43H29N.2C42H27N/c1-4-15-30(16-5-1)43-36-23-11-12-24-37(36)44(31-17-6-2-7-18-31)46-40-28-34(27-33-21-14-26-39(42(33)40)45(43)46)41-29-48-47(32-19-8-3-9-20-32)38-25-13-10-22-35(38)41;1-26-23-37-32(27(2)44-26)20-12-21-33(37)31-24-30-17-11-22-36-39(30)38(25-31)43-41(29-15-7-4-8-16-29)35-19-10-9-18-34(35)40(42(36)43)28-13-5-3-6-14-28;1-26-31-19-11-20-32(33(31)22-23-43-26)30-24-29-16-10-21-36-38(29)37(25-30)42-40(28-14-6-3-7-15-28)35-18-9-8-17-34(35)39(41(36)42)27-12-4-2-5-13-27;1-26-37(32-19-9-8-17-30(32)25-43-26)31-23-29-18-12-22-35-38(29)36(24-31)42-40(28-15-6-3-7-16-28)34-21-11-10-20-33(34)39(41(35)42)27-13-4-2-5-14-27/h1-29H;3-25H,1-2H3;2*2-25H,1H3
InChIKeyJEFJVWKBTQLWJC-UHFFFAOYSA-N
MW2258.84 g/mol
LogP47.66
Rot. Bonds13

About 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline

5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline (PubChem CID 158890892) has the molecular formula C174H112N4 and a molecular weight of 2258.84 g/mol. Its IUPAC name is 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline.

Molecular Properties

Compound Name5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline
PubChem CID158890892
Molecular FormulaC174H112N4
Molecular Weight2258.84 g/mol
Exact Mass2256.89
IUPAC Name5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline
SMILESCc1cc2c(-c3cc4c5c(cccc5c3)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cccc2c(C)n1.Cc1ncc2ccccc2c1-c1cc2c3c(cccc3c1)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.Cc1nccc2c(-c3cc4c5c(cccc5c3)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cccc12.c1ccc(-c2ncc(-c3cc4c5c(cccc5c3)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C47H29N.C43H29N.2C42H27N/c1-4-15-30(16-5-1)43-36-23-11-12-24-37(36)44(31-17-6-2-7-18-31)46-40-28-34(27-33-21-14-26-39(42(33)40)45(43)46)41-29-48-47(32-19-8-3-9-20-32)38-25-13-10-22-35(38)41;1-26-23-37-32(27(2)44-26)20-12-21-33(37)31-24-30-17-11-22-36-39(30)38(25-31)43-41(29-15-7-4-8-16-29)35-19-10-9-18-34(35)40(42(36)43)28-13-5-3-6-14-28;1-26-31-19-11-20-32(33(31)22-23-43-26)30-24-29-16-10-21-36-38(29)37(25-30)42-40(28-14-6-3-7-15-28)35-18-9-8-17-34(35)39(41(36)42)27-12-4-2-5-13-27;1-26-37(32-19-9-8-17-30(32)25-43-26)31-23-29-18-12-22-35-38(29)36(24-31)42-40(28-15-6-3-7-16-28)34-21-11-10-20-33(34)39(41(35)42)27-13-4-2-5-14-27/h1-29H;3-25H,1-2H3;2*2-25H,1H3
InChIKeyJEFJVWKBTQLWJC-UHFFFAOYSA-N
XLogP47.66
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms178
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002258.84
LogP ≤ 547.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline with MolForge

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Related Compounds

1-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3,4-dimethylisoquinoline;1-(7,12-diphenylbenzo[k]fluoranthen-5-yl)isoquinoline;1-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methyl-4-phenylisoquinoline
CID 158212158
5-(9,10-diphenylanthracen-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58535149
5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58435252
3-(1-methylisoquinolin-5-yl)aniline
CID 143050225
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535151
1-(15,22-diphenyl-18-hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16(21),17,19,22-dodecaenyl)isoquinoline
CID 58309797
3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390229
tetrakis(7,12-diphenylbenzo[k]fluoranthene);ethane;methane
CID 160764907
4-[4-(10-phenylanthracen-9-yl)phenyl]-1-quinolin-3-ylisoquinoline
CID 118564017
6-methyl-3,4-diphenyl-2-(5,6,7,8-tetraphenylnaphthalen-1-yl)pyridine
CID 135022048
9-fluoranthen-2-yl-3,7,12-triphenylbenzo[k]fluoranthene
CID 59326181
1-methyl-4-phenylisoquinoline;dihydrochloride
CID 70514561

Frequently Asked Questions

What is the IUPAC name of 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline?
The IUPAC name of 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline (CID 158890892) is 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline.
What is the SMILES notation for 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline?
The canonical SMILES for 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline is Cc1cc2c(-c3cc4c5c(cccc5c3)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cccc2c(C)n1.Cc1ncc2ccccc2c1-c1cc2c3c(cccc3c1)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.Cc1nccc2c(-c3cc4c5c(cccc5c3)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)cccc12.c1ccc(-c2ncc(-c3cc4c5c(cccc5c3)-c3c-4c(-c4ccccc4)c4ccccc4c3-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline?
The InChIKey is JEFJVWKBTQLWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N.C43H29N.2C42H27N/c1-4-15-30(16-5-1)43-36-23-11-12-24-37(36)44(31-17-6-2-7-18-31)46-40-28-34(27-33-21-14-26-39(42(33)40)45(43)46)41-29-48-47(32-19-8-3-9-20-32)38-25-13-10-22-35(38)41;1-26-23-37-32(27(2)44-26)20-12-21-33(37)31-24-30-17-11-22-36-39(30)38(25-31)43-41(29-15-7-4-8-16-29)35-19-10-9-18-34(35)40(42(36)43)28-13-5-3-6-14-28;1-26-31-19-11-20-32(33(31)22-23-43-26)30-24-29-16-10-21-36-38(29)37(25-30)42-40(28-14-6-3-7-15-28)35-18-9-8-17-34(35)39(41(36)42)27-12-4-2-5-13-27;1-26-37(32-19-9-8-17-30(32)25-43-26)31-23-29-18-12-22-35-38(29)36(24-31)42-40(28-15-6-3-7-16-28)34-21-11-10-20-33(34)39(41(35)42)27-13-4-2-5-14-27/h1-29H;3-25H,1-2H3;2*2-25H,1H3.
What are the key properties of 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline?
5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline has a molecular weight of 2258.84 g/mol, XLogP of 47.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1,3-dimethylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-3-methylisoquinoline;5-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-methylisoquinoline;4-(7,12-diphenylbenzo[k]fluoranthen-5-yl)-1-phenylisoquinoline is sourced from PubChem (CID 158890892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).