12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C53H34 — CID 58569298

IUPAC12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESCC1(C)c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)ccc2-c2ccc(-c3cc4ccc5ccccc5c4c4c3ccc3ccccc34)cc21
InChIInChI=1S/C53H34/c1-53(2)48-29-33(36-26-27-45-40-15-8-7-14-39(40)44-17-9-16-43(36)51(44)45)21-23-41(48)42-24-22-34(30-49(42)53)47-28-35-19-18-31-10-3-5-12-37(31)50(35)52-38-13-6-4-11-32(38)20-25-46(47)52/h3-30H,1-2H3
InChIKeyYVADQTBOWFTYJR-UHFFFAOYSA-N
MW670.86 g/mol
LogP14.74
Rot. Bonds2

About 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 58569298) has the molecular formula C53H34 and a molecular weight of 670.86 g/mol. Its IUPAC name is 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
PubChem CID58569298
Molecular FormulaC53H34
Molecular Weight670.86 g/mol
Exact Mass670.27
IUPAC Name12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESCC1(C)c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)ccc2-c2ccc(-c3cc4ccc5ccccc5c4c4c3ccc3ccccc34)cc21
InChIInChI=1S/C53H34/c1-53(2)48-29-33(36-26-27-45-40-15-8-7-14-39(40)44-17-9-16-43(36)51(44)45)21-23-41(48)42-24-22-34(30-49(42)53)47-28-35-19-18-31-10-3-5-12-37(31)50(35)52-38-13-6-4-11-32(38)20-25-46(47)52/h3-30H,1-2H3
InChIKeyYVADQTBOWFTYJR-UHFFFAOYSA-N
XLogP14.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene with MolForge

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Related Compounds

3-[5-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569600
7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 58569114
3-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569433
3-[3-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569543
5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 58569078
16-fluoranthen-3-yl-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123367389
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene
CID 58569538
3-[4-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569073
3-[4-[7-[9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]fluoranthene
CID 123377158
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene;1-naphthalen-1-yl-3,6-dinaphthalen-2-ylpyrene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;5-naphthalen-1-yl-1-naphthalen-2-ylpyrene
CID 161018965

Frequently Asked Questions

What is the IUPAC name of 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The IUPAC name of 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 58569298) is 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The canonical SMILES for 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is CC1(C)c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)ccc2-c2ccc(-c3cc4ccc5ccccc5c4c4c3ccc3ccccc34)cc21.
What is the InChIKey of 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The InChIKey is YVADQTBOWFTYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34/c1-53(2)48-29-33(36-26-27-45-40-15-8-7-14-39(40)44-17-9-16-43(36)51(44)45)21-23-41(48)42-24-22-34(30-49(42)53)47-28-35-19-18-31-10-3-5-12-37(31)50(35)52-38-13-6-4-11-32(38)20-25-46(47)52/h3-30H,1-2H3.
What are the key properties of 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 670.86 g/mol, XLogP of 14.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(7-fluoranthen-3-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 58569298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).