22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C43H28 — CID 140725305

IUPAC22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC1(C)c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)c3ccccc3c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C43H28/c1-43(2)38-24-37(30-22-23-35-26-13-4-3-12-25(26)31-20-11-21-32(30)39(31)35)29-16-6-8-17-33(29)40(38)41-34-18-9-5-14-27(34)28-15-7-10-19-36(28)42(41)43/h3-24H,1-2H3
InChIKeyJMWMAHGKGNEPJE-UHFFFAOYSA-N
MW544.70 g/mol
LogP11.92
Rot. Bonds1

About 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 140725305) has the molecular formula C43H28 and a molecular weight of 544.70 g/mol. Its IUPAC name is 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID140725305
Molecular FormulaC43H28
Molecular Weight544.70 g/mol
Exact Mass544.22
IUPAC Name22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC1(C)c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)c3ccccc3c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C43H28/c1-43(2)38-24-37(30-22-23-35-26-13-4-3-12-25(26)31-20-11-21-32(30)39(31)35)29-16-6-8-17-33(29)40(38)41-34-18-9-5-14-27(34)28-15-7-10-19-36(28)42(41)43/h3-24H,1-2H3
InChIKeyJMWMAHGKGNEPJE-UHFFFAOYSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Related Compounds

9-(2-fluoranthen-3-ylphenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140725725
22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725710
12-(10-fluoranthen-3-ylanthracen-9-yl)-9,9,17,17-tetramethylhexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 90923293
12,12-dimethyl-9-(4-naphthalen-1-ylnaphthalen-1-yl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151571
4-[4-(25,25-dimethyl-22-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]pyridine
CID 121430600
9-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethyl-15-naphthalen-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479641
9-(12,12-dimethyl-15-naphthalen-1-yl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479675
25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725303
4-[12-(6-hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaenyl)chrysen-6-yl]hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene
CID 59330314
17-bromo-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 121421557
19-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724618
3-[5-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569600

Frequently Asked Questions

What is the IUPAC name of 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 140725305) is 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is CC1(C)c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)c3ccccc3c2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is JMWMAHGKGNEPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28/c1-43(2)38-24-37(30-22-23-35-26-13-4-3-12-25(26)31-20-11-21-32(30)39(31)35)29-16-6-8-17-33(29)40(38)41-34-18-9-5-14-27(34)28-15-7-10-19-36(28)42(41)43/h3-24H,1-2H3.
What are the key properties of 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 544.70 g/mol, XLogP of 11.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 22-fluoranthen-3-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 140725305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).