6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene

C49H40 — CID 58569807

IUPAC6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5cccc(C6=CC7C8C=CC=CC8C=CC7C7C=CC=CC67)c5)ccc4c3)cc21
InChIInChI=1S/C49H40/c1-49(2)47-17-8-7-16-43(47)44-25-23-37(29-48(44)49)36-21-20-34-26-33(18-19-35(34)27-36)32-11-9-12-38(28-32)45-30-46-39-13-4-3-10-31(39)22-24-42(46)40-14-5-6-15-41(40)45/h3-31,39-42,46H,1-2H3
InChIKeyBTUMZHVPXMTXRB-UHFFFAOYSA-N
MW628.86 g/mol
LogP12.40
Rot. Bonds3

About 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene

6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene (PubChem CID 58569807) has the molecular formula C49H40 and a molecular weight of 628.86 g/mol. Its IUPAC name is 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene.

Molecular Properties

Compound Name6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene
PubChem CID58569807
Molecular FormulaC49H40
Molecular Weight628.86 g/mol
Exact Mass628.31
IUPAC Name6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5cccc(C6=CC7C8C=CC=CC8C=CC7C7C=CC=CC67)c5)ccc4c3)cc21
InChIInChI=1S/C49H40/c1-49(2)47-17-8-7-16-43(47)44-25-23-37(29-48(44)49)36-21-20-34-26-33(18-19-35(34)27-36)32-11-9-12-38(28-32)45-30-46-39-13-4-3-10-31(39)22-24-42(46)40-14-5-6-15-41(40)45/h3-31,39-42,46H,1-2H3
InChIKeyBTUMZHVPXMTXRB-UHFFFAOYSA-N
XLogP12.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.86
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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
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
6,6,12,12-tetramethyl-2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]indeno[1,2-b]fluorene
CID 140710753
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
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-dimethylfluoren-2-yl)-7-[6-(6-methoxynaphthalen-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 90394242
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
2-[3-[3-[3-(4a,8a-dihydronaphthalen-2-yl)phenyl]phenyl]phenyl]-9,9-diphenylfluorene;9,9-dimethyl-2-[3-[3-(3-naphthalen-1-ylphenyl)phenyl]phenyl]fluorene;2-[3-[3-[3-(4-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-9,9-diphenylfluorene;2-[3-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]phenyl]-9,9-diphenylfluorene
CID 158512882

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene?
The IUPAC name of 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene (CID 58569807) is 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene.
What is the SMILES notation for 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene?
The canonical SMILES for 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene is CC1(C)c2ccccc2-c2ccc(-c3ccc4cc(-c5cccc(C6=CC7C8C=CC=CC8C=CC7C7C=CC=CC67)c5)ccc4c3)cc21.
What is the InChIKey of 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene?
The InChIKey is BTUMZHVPXMTXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40/c1-49(2)47-17-8-7-16-43(47)44-25-23-37(29-48(44)49)36-21-20-34-26-33(18-19-35(34)27-36)32-11-9-12-38(28-32)45-30-46-39-13-4-3-10-31(39)22-24-42(46)40-14-5-6-15-41(40)45/h3-31,39-42,46H,1-2H3.
What are the key properties of 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene?
6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene has a molecular weight of 628.86 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]-4a,4b,6a,10a,10b,12a-hexahydrochrysene is sourced from PubChem (CID 58569807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).