21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene

C53H44 — CID 58569582

IUPAC21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene
SMILESCC1(C)c2cc(-c3cccc(C4=CC5C6C=CC=CC6C6C=CC=CC6C5C5C=CC=CC45)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21
InChIInChI=1S/C53H44/c1-53(2)50-30-37(24-26-44(50)45-27-25-38(31-51(45)53)36-23-22-33-12-3-4-13-34(33)28-36)35-14-11-15-39(29-35)48-32-49-42-18-6-5-16-40(42)41-17-7-9-20-46(41)52(49)47-21-10-8-19-43(47)48/h3-32,40-43,46-47,49,52H,1-2H3
InChIKeyRSLYHUNGZSLKSN-UHFFFAOYSA-N
MW680.94 g/mol
LogP13.20
Rot. Bonds3

About 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene

21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene (PubChem CID 58569582) has the molecular formula C53H44 and a molecular weight of 680.94 g/mol. Its IUPAC name is 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene.

Molecular Properties

Compound Name21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene
PubChem CID58569582
Molecular FormulaC53H44
Molecular Weight680.94 g/mol
Exact Mass680.34
IUPAC Name21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene
SMILESCC1(C)c2cc(-c3cccc(C4=CC5C6C=CC=CC6C6C=CC=CC6C5C5C=CC=CC45)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21
InChIInChI=1S/C53H44/c1-53(2)50-30-37(24-26-44(50)45-27-25-38(31-51(45)53)36-23-22-33-12-3-4-13-34(33)28-36)35-14-11-15-39(29-35)48-32-49-42-18-6-5-16-40(42)41-17-7-9-20-46(41)52(49)47-21-10-8-19-43(47)48/h3-32,40-43,46-47,49,52H,1-2H3
InChIKeyRSLYHUNGZSLKSN-UHFFFAOYSA-N
XLogP13.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene with MolForge

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Related Compounds

6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene
CID 58569807
9,9-dimethyl-2-naphthalen-2-yl-7-[3-(4-phenylphenyl)phenyl]fluorene
CID 59217136
2-[9,9-dimethyl-7-(6-naphthalen-2-ylnaphthalen-2-yl)fluoren-2-yl]-9,9-dimethyl-7-(3-phenylphenyl)fluorene
CID 123207992
2-[9,9-dimethyl-7-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]fluoren-2-yl]-9,9-dimethyl-7-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]fluorene
CID 123193635
6,6,12,12-tetramethyl-2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]indeno[1,2-b]fluorene
CID 140710753
9,9-dimethyl-2-naphthalen-2-yl-7-(3-naphthalen-1-ylphenyl)fluorene
CID 59217063
2-(9,9-dimethylfluoren-2-yl)-7-[7-[7-[7-[9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 123392580
2-(9,9-dimethylfluoren-2-yl)-7-[9,9-dimethyl-7-[4-(4-naphthalen-2-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 123709509
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 58569070
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700

Frequently Asked Questions

What is the IUPAC name of 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene?
The IUPAC name of 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene (CID 58569582) is 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene.
What is the SMILES notation for 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene?
The canonical SMILES for 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene is CC1(C)c2cc(-c3cccc(C4=CC5C6C=CC=CC6C6C=CC=CC6C5C5C=CC=CC45)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21.
What is the InChIKey of 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene?
The InChIKey is RSLYHUNGZSLKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44/c1-53(2)50-30-37(24-26-44(50)45-27-25-38(31-51(45)53)36-23-22-33-12-3-4-13-34(33)28-36)35-14-11-15-39(29-35)48-32-49-42-18-6-5-16-40(42)41-17-7-9-20-46(41)52(49)47-21-10-8-19-43(47)48/h3-32,40-43,46-47,49,52H,1-2H3.
What are the key properties of 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene?
21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene has a molecular weight of 680.94 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-3,5,9,11,16,18,21-heptaene is sourced from PubChem (CID 58569582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).