ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane

C85H70 — CID 143743322

IUPACethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane
SMILESCC.CC.CCC.Cc1ccc(-c2c3c(c(-c4ccccc4-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5-c5ccccc5)c5ccccc5c4-c4ccc(C)cc4)c4cccc-3c24)cc1
InChIInChI=1S/C78H50.C3H8.2C2H6/c1-47-35-39-51(40-36-47)69-61-27-13-15-29-63(61)73(57-25-11-9-23-53(57)49-19-5-3-6-20-49)77-67-45-43-55(59-31-17-33-65(71(59)67)75(69)77)56-44-46-68-72-60(56)32-18-34-66(72)76-70(52-41-37-48(2)38-42-52)62-28-14-16-30-64(62)74(78(68)76)58-26-12-10-24-54(58)50-21-7-4-8-22-50;1-3-2;2*1-2/h3-46H,1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyYVIJKGOHTZRMJF-UHFFFAOYSA-N
MW1091.49 g/mol
LogP25.35
Rot. Bonds7

About ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane

ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane (PubChem CID 143743322) has the molecular formula C85H70 and a molecular weight of 1091.49 g/mol. Its IUPAC name is ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane.

Molecular Properties

Compound Nameethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane
PubChem CID143743322
Molecular FormulaC85H70
Molecular Weight1091.49 g/mol
Exact Mass1090.55
IUPAC Nameethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane
SMILESCC.CC.CCC.Cc1ccc(-c2c3c(c(-c4ccccc4-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5-c5ccccc5)c5ccccc5c4-c4ccc(C)cc4)c4cccc-3c24)cc1
InChIInChI=1S/C78H50.C3H8.2C2H6/c1-47-35-39-51(40-36-47)69-61-27-13-15-29-63(61)73(57-25-11-9-23-53(57)49-19-5-3-6-20-49)77-67-45-43-55(59-31-17-33-65(71(59)67)75(69)77)56-44-46-68-72-60(56)32-18-34-66(72)76-70(52-41-37-48(2)38-42-52)62-28-14-16-30-64(62)74(78(68)76)58-26-12-10-24-54(58)50-21-7-4-8-22-50;1-3-2;2*1-2/h3-46H,1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyYVIJKGOHTZRMJF-UHFFFAOYSA-N
XLogP25.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.49
LogP ≤ 525.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
21-(4-methylphenyl)-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(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 59642610
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
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
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
3-(7,10-dinaphthalen-1-ylfluoranthen-3-yl)-7,12-dinaphthalen-1-ylbenzo[k]fluoranthene;9,10,12-triphenyl-7-(2-phenylphenyl)-4-[7-phenyl-10-(2-phenylphenyl)fluoranthen-3-yl]benzo[k]fluoranthene;9,10,12-triphenyl-7-(4-phenylphenyl)-4-[7-phenyl-10-(4-phenylphenyl)fluoranthen-3-yl]benzo[k]fluoranthene
CID 158405519
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
CID 58988857
7,25-bis(2-phenylphenyl)-14,32-bis(4-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20,22,24,26,28,30,32,34(38),35-icosaene;7,32-bis(2-phenylphenyl)-14,25-bis(4-phenylphenyl)undecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2(40),3(19),4(16),5(39),6,8,10,12,14,17,20(37),21,23(38),24,26,28,30,32,34-icosaene
CID 158269561
7,12-bis(2,5-dimethylphenyl)-3-phenylbenzo[k]fluoranthene
CID 123722611
3,5,8,10,17-pentakis-phenyl-24-(2-phenylphenyl)octacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4,6,8,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene
CID 140722698
3-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene;7-naphthalen-1-yl-12-naphthalen-2-yl-3-(7-naphthalen-1-yl-12-naphthalen-2-ylbenzo[k]fluoranthen-3-yl)benzo[k]fluoranthene;9,10,12-triphenyl-7-(4-phenylphenyl)-4-[9,10,12-triphenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 162198422

Frequently Asked Questions

What is the IUPAC name of ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane?
The IUPAC name of 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) is ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane.
What is the SMILES notation for ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane?
The canonical SMILES for ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane is CC.CC.CCC.Cc1ccc(-c2c3c(c(-c4ccccc4-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5-c5ccccc5)c5ccccc5c4-c4ccc(C)cc4)c4cccc-3c24)cc1.
What is the InChIKey of ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane?
The InChIKey is YVIJKGOHTZRMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50.C3H8.2C2H6/c1-47-35-39-51(40-36-47)69-61-27-13-15-29-63(61)73(57-25-11-9-23-53(57)49-19-5-3-6-20-49)77-67-45-43-55(59-31-17-33-65(71(59)67)75(69)77)56-44-46-68-72-60(56)32-18-34-66(72)76-70(52-41-37-48(2)38-42-52)62-28-14-16-30-64(62)74(78(68)76)58-26-12-10-24-54(58)50-21-7-4-8-22-50;1-3-2;2*1-2/h3-46H,1-2H3;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane?
ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane has a molecular weight of 1091.49 g/mol, XLogP of 25.35, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;12-(4-methylphenyl)-4-[12-(4-methylphenyl)-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-7-(2-phenylphenyl)benzo[k]fluoranthene;propane is sourced from PubChem (CID 143743322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).