12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene

C42H28 — CID 143619729

IUPAC12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene
SMILESCc1ccc2c3c(cccc13)-c1c-2c(C2=CCc3ccccc3C=C2)c2ccccc2c1-c1ccc2ccccc2c1
InChIInChI=1S/C42H28/c1-26-17-24-37-40-33(26)15-8-16-36(40)41-39(32-23-20-29-11-4-5-12-31(29)25-32)35-14-7-6-13-34(35)38(42(37)41)30-21-18-27-9-2-3-10-28(27)19-22-30/h2-18,20-25H,19H2,1H3
InChIKeyYWHJTYFOVVTSRE-UHFFFAOYSA-N
MW532.69 g/mol
LogP11.42
Rot. Bonds2

About 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene

12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene (PubChem CID 143619729) has the molecular formula C42H28 and a molecular weight of 532.69 g/mol. Its IUPAC name is 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene.

Molecular Properties

Compound Name12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene
PubChem CID143619729
Molecular FormulaC42H28
Molecular Weight532.69 g/mol
Exact Mass532.22
IUPAC Name12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene
SMILESCc1ccc2c3c(cccc13)-c1c-2c(C2=CCc3ccccc3C=C2)c2ccccc2c1-c1ccc2ccccc2c1
InChIInChI=1S/C42H28/c1-26-17-24-37-40-33(26)15-8-16-36(40)41-39(32-23-20-29-11-4-5-12-31(29)25-32)35-14-7-6-13-34(35)38(42(37)41)30-21-18-27-9-2-3-10-28(27)19-22-30/h2-18,20-25H,19H2,1H3
InChIKeyYWHJTYFOVVTSRE-UHFFFAOYSA-N
XLogP11.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
7,12-bis(4-methoxyphenyl)-3-naphthalen-2-ylbenzo[k]fluoranthene
CID 71105856
19-naphthalen-2-ylhexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaene
CID 140710714
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
7,25-bis(2-methylphenyl)-14,32-dinaphthalen-2-ylundecacyclo[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-methylphenyl)-14,25-dinaphthalen-2-ylundecacyclo[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;7,25-dinaphthalen-2-yl-14,32-bis(2-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),2,4,6,8,10,12,14,16,18,20(37),21,23(38),24,26,28,30,32,34,39-icosaene;7,32-dinaphthalen-2-yl-14,25-bis(2-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
CID 159627390
15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
CID 140872789
7,12-bis(4-methoxyphenyl)-3,9-dimethylbenzo[k]fluoranthene
CID 71142914
7,25-bis(2,6-dimethylphenyl)-14,32-dinaphthalen-1-ylundecacyclo[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;7,25-bis(2,6-dimethylphenyl)-14,32-dinaphthalen-2-ylundecacyclo[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(2,6-dimethylphenyl)-14,25-dinaphthalen-1-ylundecacyclo[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;7,32-bis(2,6-dimethylphenyl)-14,25-dinaphthalen-2-ylundecacyclo[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;7,14,25,32-tetrakis(2-methyl-6-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),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene;7,14,25,32-tetrakis(2,4,6-trimethylphenyl)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),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34(38),35,39-icosaene
CID 159557494
9-[6-(4,5-diphenylnaphthalen-1-yl)naphthalen-2-yl]-10-naphthalen-2-ylanthracene
CID 123216582
3,14-dinaphthalen-2-yl-7,10-di(pyren-2-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479818
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 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene?
The IUPAC name of 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene (CID 143619729) is 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene.
What is the SMILES notation for 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene?
The canonical SMILES for 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene is Cc1ccc2c3c(cccc13)-c1c-2c(C2=CCc3ccccc3C=C2)c2ccccc2c1-c1ccc2ccccc2c1.
What is the InChIKey of 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene?
The InChIKey is YWHJTYFOVVTSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28/c1-26-17-24-37-40-33(26)15-8-16-36(40)41-39(32-23-20-29-11-4-5-12-31(29)25-32)35-14-7-6-13-34(35)38(42(37)41)30-21-18-27-9-2-3-10-28(27)19-22-30/h2-18,20-25H,19H2,1H3.
What are the key properties of 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene?
12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene has a molecular weight of 532.69 g/mol, XLogP of 11.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(9H-benzo[7]annulen-7-yl)-3-methyl-7-naphthalen-2-ylbenzo[k]fluoranthene is sourced from PubChem (CID 143619729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).