5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene

C49H34 — CID 58569078

IUPAC5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
SMILESCC1(C)c2cc(-c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)ccc2-c2ccc(-c3cccc4ccccc34)cc21
InChIInChI=1S/C49H34/c1-49(2)46-29-34(23-25-42(46)43-26-24-36(30-47(43)49)39-20-10-13-31-11-3-5-16-38(31)39)33-14-9-15-35(27-33)45-28-37-22-21-32-12-4-6-17-40(32)48(37)44-19-8-7-18-41(44)45/h3-30H,1-2H3
InChIKeyIKTUIJRJZFKRHW-UHFFFAOYSA-N
MW622.81 g/mol
LogP13.61
Rot. Bonds3

About 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene

5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene (PubChem CID 58569078) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene.

Molecular Properties

Compound Name5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
PubChem CID58569078
Molecular FormulaC49H34
Molecular Weight622.81 g/mol
Exact Mass622.27
IUPAC Name5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
SMILESCC1(C)c2cc(-c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)ccc2-c2ccc(-c3cccc4ccccc34)cc21
InChIInChI=1S/C49H34/c1-49(2)46-29-34(23-25-42(46)43-26-24-36(30-47(43)49)39-20-10-13-31-11-3-5-16-38(31)39)33-14-9-15-35(27-33)45-28-37-22-21-32-12-4-6-17-40(32)48(37)44-19-8-7-18-41(44)45/h3-30H,1-2H3
InChIKeyIKTUIJRJZFKRHW-UHFFFAOYSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 58569070
5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene
CID 58569538
5-[3-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]benzo[c]phenanthrene;5-[3-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]benzo[c]phenanthrene;5-[3-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]benzo[c]phenanthrene;5-[4-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]benzo[c]phenanthrene
CID 158997069
5-[4-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-1-yl]benzo[c]phenanthrene;5-[6-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]benzo[c]phenanthrene;5-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzo[c]phenanthrene;5-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]benzo[c]phenanthrene;5-[7-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzo[c]phenanthrene;5-[3-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]phenyl]benzo[c]phenanthrene;5-[3-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]benzo[c]phenanthrene
CID 159950720
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
9,9-dimethyl-2-(3-naphthalen-1-ylphenyl)-7-[4-[4-[4-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]fluorene
CID 58881002
5-[6-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-2-yl]benzo[c]phenanthrene;11,11-dimethyl-2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]benzo[b]fluorene
CID 160621159
5-[4-(9,9-dimethylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 140710800
9,9-dimethyl-2-naphthalen-2-yl-7-(3-naphthalen-1-ylphenyl)fluorene
CID 59217063
5-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)benzo[c]phenanthrene;21-(9,9-dimethyl-7-naphthalen-2-ylfluoren-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;5-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)picene;21-(9,9-dimethyl-7-phenanthren-9-ylfluoren-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 159940441
2,7-bis[9,9-dimethyl-7-[3-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 58881057
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene?
The IUPAC name of 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene (CID 58569078) is 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene.
What is the SMILES notation for 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene?
The canonical SMILES for 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene is CC1(C)c2cc(-c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)ccc2-c2ccc(-c3cccc4ccccc34)cc21.
What is the InChIKey of 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene?
The InChIKey is IKTUIJRJZFKRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34/c1-49(2)46-29-34(23-25-42(46)43-26-24-36(30-47(43)49)39-20-10-13-31-11-3-5-16-38(31)39)33-14-9-15-35(27-33)45-28-37-22-21-32-12-4-6-17-40(32)48(37)44-19-8-7-18-41(44)45/h3-30H,1-2H3.
What are the key properties of 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene?
5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene has a molecular weight of 622.81 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene is sourced from PubChem (CID 58569078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).