3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene

C49H30 — CID 58390229

IUPAC3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
SMILESCc1ccc2cccc3c2c1-c1ccc(-c2ccc4c5c(cccc25)-c2c-4c(-c4ccccc4)c4ccccc4c2-c2ccccc2)cc1-3
InChIInChI=1S/C49H30/c1-29-22-23-32-16-10-19-38-42-28-33(24-25-39(42)43(29)44(32)38)34-26-27-41-47-35(34)20-11-21-40(47)48-45(30-12-4-2-5-13-30)36-17-8-9-18-37(36)46(49(41)48)31-14-6-3-7-15-31/h2-28H,1H3
InChIKeyUDDZKEKVGGJIML-UHFFFAOYSA-N
MW618.78 g/mol
LogP13.75
Rot. Bonds3

About 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene

3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene (PubChem CID 58390229) has the molecular formula C49H30 and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene.

Molecular Properties

Compound Name3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
PubChem CID58390229
Molecular FormulaC49H30
Molecular Weight618.78 g/mol
Exact Mass618.23
IUPAC Name3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
SMILESCc1ccc2cccc3c2c1-c1ccc(-c2ccc4c5c(cccc25)-c2c-4c(-c4ccccc4)c4ccccc4c2-c2ccccc2)cc1-3
InChIInChI=1S/C49H30/c1-29-22-23-32-16-10-19-38-42-28-33(24-25-39(42)43(29)44(32)38)34-26-27-41-47-35(34)20-11-21-40(47)48-45(30-12-4-2-5-13-30)36-17-8-9-18-37(36)46(49(41)48)31-14-6-3-7-15-31/h2-28H,1H3
InChIKeyUDDZKEKVGGJIML-UHFFFAOYSA-N
XLogP13.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-(1,5-dimethylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390159
3-(5-tert-butyl-1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58390194
7,12-diphenyl-9-(8-phenylfluoranthen-3-yl)benzo[k]fluoranthene
CID 59326163
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
9-tert-butyl-3-fluoranthen-8-yl-7,12-diphenylbenzo[k]fluoranthene
CID 58390207
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
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
7,12-bis(3,5-ditert-butylphenyl)-3-fluoranthen-8-ylbenzo[k]fluoranthene
CID 58390239
3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
The IUPAC name of 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene (CID 58390229) is 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene.
What is the SMILES notation for 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
The canonical SMILES for 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene is Cc1ccc2cccc3c2c1-c1ccc(-c2ccc4c5c(cccc25)-c2c-4c(-c4ccccc4)c4ccccc4c2-c2ccccc2)cc1-3.
What is the InChIKey of 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
The InChIKey is UDDZKEKVGGJIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30/c1-29-22-23-32-16-10-19-38-42-28-33(24-25-39(42)43(29)44(32)38)34-26-27-41-47-35(34)20-11-21-40(47)48-45(30-12-4-2-5-13-30)36-17-8-9-18-37(36)46(49(41)48)31-14-6-3-7-15-31/h2-28H,1H3.
What are the key properties of 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene?
3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene has a molecular weight of 618.78 g/mol, XLogP of 13.75, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylfluoranthen-8-yl)-7,12-diphenylbenzo[k]fluoranthene is sourced from PubChem (CID 58390229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).