7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene

C42H32 — CID 123722611

IUPAC7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene
SMILESCc1ccc(C)c(-c2c3c(c(-c4cc(C)ccc4C)c4ccccc24)-c2ccc(-c4ccccc4)c4cccc-3c24)c1
InChIInChI=1S/C42H32/c1-25-17-19-27(3)36(23-25)39-32-13-8-9-14-33(32)40(37-24-26(2)18-20-28(37)4)42-35-22-21-30(29-11-6-5-7-12-29)31-15-10-16-34(38(31)35)41(39)42/h5-24H,1-4H3
InChIKeyKWIFDNFHCACNQZ-UHFFFAOYSA-N
MW536.72 g/mol
LogP11.88
Rot. Bonds3

About 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene

7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene (PubChem CID 123722611) has the molecular formula C42H32 and a molecular weight of 536.72 g/mol. Its IUPAC name is 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene
PubChem CID123722611
Molecular FormulaC42H32
Molecular Weight536.72 g/mol
Exact Mass536.25
IUPAC Name7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene
SMILESCc1ccc(C)c(-c2c3c(c(-c4cc(C)ccc4C)c4ccccc24)-c2ccc(-c4ccccc4)c4cccc-3c24)c1
InChIInChI=1S/C42H32/c1-25-17-19-27(3)36(23-25)39-32-13-8-9-14-33(32)40(37-24-26(2)18-20-28(37)4)42-35-22-21-30(29-11-6-5-7-12-29)31-15-10-16-34(38(31)35)41(39)42/h5-24H,1-4H3
InChIKeyKWIFDNFHCACNQZ-UHFFFAOYSA-N
XLogP11.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

8-methyl-3-[4-(4-phenylphenyl)phenyl]fluoranthene
CID 58995610
21-(2,4-dimethylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,5-dimethylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,6-dimethylphenyl)-7,10-diphenyl-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,4-dimethylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,5-dimethylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;21-(2,6-dimethylphenyl)-28-(2-phenylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(33),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30(34),31,35-octadecaene;7,10-diphenyl-21-(2-phenylphenyl)-28-(2,4,6-trimethylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene;21-(2-phenylphenyl)-28-(2,4,6-trimethylphenyl)decacyclo[17.13.2.22,5.03,15.04,12.06,11.016,33.020,29.022,27.030,34]hexatriaconta-1(32),2(36),3(15),4(12),5(35),6,8,10,13,16(33),17,19(34),20,22,24,26,28,30-octadecaene
CID 157255960
ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane
CID 143743322
3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390159
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
3-(3-methylphenyl)fluoranthene
CID 123478210
8,22-bis(9,10-dimethyl-7,12-diphenylbenzo[k]fluoranthen-3-yl)-3,15-bis(4-methylphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene
CID 163825678
5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-2-methyl-N,N-bis(2-methylphenyl)aniline
CID 144604884
7,12-bis(3,5-dimethylphenyl)-3,9-bis(3-methylphenyl)benzo[k]fluoranthene
CID 157207243
3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390229
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene?
The IUPAC name of 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene (CID 123722611) is 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene.
What is the SMILES notation for 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene?
The canonical SMILES for 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene is Cc1ccc(C)c(-c2c3c(c(-c4cc(C)ccc4C)c4ccccc24)-c2ccc(-c4ccccc4)c4cccc-3c24)c1.
What is the InChIKey of 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene?
The InChIKey is KWIFDNFHCACNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32/c1-25-17-19-27(3)36(23-25)39-32-13-8-9-14-33(32)40(37-24-26(2)18-20-28(37)4)42-35-22-21-30(29-11-6-5-7-12-29)31-15-10-16-34(38(31)35)41(39)42/h5-24H,1-4H3.
What are the key properties of 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene?
7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene has a molecular weight of 536.72 g/mol, XLogP of 11.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene is sourced from PubChem (CID 123722611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).