3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene

C53H34 — CID 123741109

IUPAC3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene
SMILESCC1(C)c2cc(-c3ccc4ccc5c6ccccc6ccc5c4c3)ccc2-c2ccc(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc21
InChIInChI=1S/C53H34/c1-53(2)49-29-35(34-17-16-32-19-22-39-37-11-4-3-8-31(37)18-23-40(39)48(32)28-34)20-24-41(49)42-25-21-36(30-50(42)53)38-26-27-47-45-13-6-10-33-9-5-12-44(51(33)45)46-15-7-14-43(38)52(46)47/h3-30H,1-2H3
InChIKeyTZUARHDUUMPXMJ-UHFFFAOYSA-N
MW670.86 g/mol
LogP14.84
Rot. Bonds2

About 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene

3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene (PubChem CID 123741109) has the molecular formula C53H34 and a molecular weight of 670.86 g/mol. Its IUPAC name is 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene.

Molecular Properties

Compound Name3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene
PubChem CID123741109
Molecular FormulaC53H34
Molecular Weight670.86 g/mol
Exact Mass670.27
IUPAC Name3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene
SMILESCC1(C)c2cc(-c3ccc4ccc5c6ccccc6ccc5c4c3)ccc2-c2ccc(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc21
InChIInChI=1S/C53H34/c1-53(2)49-29-35(34-17-16-32-19-22-39-37-11-4-3-8-31(37)18-23-40(39)48(32)28-34)20-24-41(49)42-25-21-36(30-50(42)53)38-26-27-47-45-13-6-10-33-9-5-12-44(51(33)45)46-15-7-14-43(38)52(46)47/h3-30H,1-2H3
InChIKeyTZUARHDUUMPXMJ-UHFFFAOYSA-N
XLogP14.84
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 ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123499931
2-(7-benzo[c]phenanthren-2-yl-9,9-dimethylfluoren-2-yl)benzo[c]phenanthrene
CID 123543063
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
CID 123538339
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
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
8,8-dimethyl-5-perylen-3-ylhexacyclo[10.9.2.02,7.09,22.013,18.019,23]tricosa-1(22),2(7),3,5,9,11,13,15,17,19(23),20-undecaene
CID 59002131
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
21-(7-benzo[c]phenanthren-6-yl-9,9-dimethylfluoren-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 58569413
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588

Frequently Asked Questions

What is the IUPAC name of 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene?
The IUPAC name of 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene (CID 123741109) is 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene.
What is the SMILES notation for 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene?
The canonical SMILES for 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene is CC1(C)c2cc(-c3ccc4ccc5c6ccccc6ccc5c4c3)ccc2-c2ccc(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc21.
What is the InChIKey of 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene?
The InChIKey is TZUARHDUUMPXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34/c1-53(2)49-29-35(34-17-16-32-19-22-39-37-11-4-3-8-31(37)18-23-40(39)48(32)28-34)20-24-41(49)42-25-21-36(30-50(42)53)38-26-27-47-45-13-6-10-33-9-5-12-44(51(33)45)46-15-7-14-43(38)52(46)47/h3-30H,1-2H3.
What are the key properties of 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene?
3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene has a molecular weight of 670.86 g/mol, XLogP of 14.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chrysen-3-yl-9,9-dimethylfluoren-2-yl)perylene is sourced from PubChem (CID 123741109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).