9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene

C52H36 — CID 58390207

IUPAC9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
SMILESCC(C)(C)c1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2c(-c4ccc5c(c4)-c4cccc6cccc-5c46)ccc-3c12
InChIInChI=1S/C52H36/c1-52(2,3)35-24-26-41-45(30-35)48(33-15-8-5-9-16-33)50-42-22-12-21-38-36(27-28-43(49(38)42)51(50)47(41)32-13-6-4-7-14-32)34-23-25-37-39-19-10-17-31-18-11-20-40(46(31)39)44(37)29-34/h4-30H,1-3H3
InChIKeyGNIXVMXSXPRYBX-UHFFFAOYSA-N
MW660.86 g/mol
LogP14.74
Rot. Bonds3

About 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene

9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 58390207) has the molecular formula C52H36 and a molecular weight of 660.86 g/mol. Its IUPAC name is 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
PubChem CID58390207
Molecular FormulaC52H36
Molecular Weight660.86 g/mol
Exact Mass660.28
IUPAC Name9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
SMILESCC(C)(C)c1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2c(-c4ccc5c(c4)-c4cccc6cccc-5c46)ccc-3c12
InChIInChI=1S/C52H36/c1-52(2,3)35-24-26-41-45(30-35)48(33-15-8-5-9-16-33)50-42-22-12-21-38-36(27-28-43(49(38)42)51(50)47(41)32-13-6-4-7-14-32)34-23-25-37-39-19-10-17-31-18-11-20-40(46(31)39)44(37)29-34/h4-30H,1-3H3
InChIKeyGNIXVMXSXPRYBX-UHFFFAOYSA-N
XLogP14.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

7,12-diphenyl-9-(8-phenylfluoranthen-3-yl)benzo[k]fluoranthene
CID 59326163
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
4-fluoranthen-8-yl-7,9,12-triphenylbenzo[k]fluoranthene
CID 58390175
18-perylen-3-yl-3,10-diphenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
CID 145350875
N,N-bis(4-tert-butylphenyl)-4-(3,14-diphenyl-19-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaenyl)aniline
CID 145350869
9-fluoranthen-2-yl-3,7,12-triphenylbenzo[k]fluoranthene
CID 59326181
19-fluoranthen-8-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58454238
3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390229
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390194
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene (CID 58390207) is 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene is CC(C)(C)c1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2c(-c4ccc5c(c4)-c4cccc6cccc-5c46)ccc-3c12.
What is the InChIKey of 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is GNIXVMXSXPRYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36/c1-52(2,3)35-24-26-41-45(30-35)48(33-15-8-5-9-16-33)50-42-22-12-21-38-36(27-28-43(49(38)42)51(50)47(41)32-13-6-4-7-14-32)34-23-25-37-39-19-10-17-31-18-11-20-40(46(31)39)44(37)29-34/h4-30H,1-3H3.
What are the key properties of 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene?
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 660.86 g/mol, XLogP of 14.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 58390207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).