9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene

C55H38 — CID 58569461

IUPAC9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene
SMILESCC1(C)c2cc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cc5ccccc5c5ccccc45)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21
InChIInChI=1S/C55H38/c1-55(2)53-33-41(39-21-19-35-11-3-5-13-37(35)27-39)23-25-50(53)51-26-24-42(34-54(51)55)45-29-44(40-22-20-36-12-4-6-14-38(36)28-40)30-46(31-45)52-32-43-15-7-8-16-47(43)48-17-9-10-18-49(48)52/h3-34H,1-2H3
InChIKeyRPAUCIZFZIPEFV-UHFFFAOYSA-N
MW698.91 g/mol
LogP15.27
Rot. Bonds4

About 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene

9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene (PubChem CID 58569461) has the molecular formula C55H38 and a molecular weight of 698.91 g/mol. Its IUPAC name is 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene.

Molecular Properties

Compound Name9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene
PubChem CID58569461
Molecular FormulaC55H38
Molecular Weight698.91 g/mol
Exact Mass698.30
IUPAC Name9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene
SMILESCC1(C)c2cc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cc5ccccc5c5ccccc45)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21
InChIInChI=1S/C55H38/c1-55(2)53-33-41(39-21-19-35-11-3-5-13-37(35)27-39)23-25-50(53)51-26-24-42(34-54(51)55)45-29-44(40-22-20-36-12-4-6-14-38(36)28-40)30-46(31-45)52-32-43-15-7-8-16-47(43)48-17-9-10-18-49(48)52/h3-34H,1-2H3
InChIKeyRPAUCIZFZIPEFV-UHFFFAOYSA-N
XLogP15.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 515.27
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

6-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]chrysene
CID 58569584
9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene
CID 58569088
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 58569125
3-(9,9-dimethyl-7-phenanthren-2-ylfluoren-2-yl)chrysene
CID 123538339
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
CID 58569626
9-[2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 58569156
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
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-5-phenylphenyl]phenanthrene
CID 58569124
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
6-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]chrysene
CID 58569084

Frequently Asked Questions

What is the IUPAC name of 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene?
The IUPAC name of 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene (CID 58569461) is 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene.
What is the SMILES notation for 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene?
The canonical SMILES for 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene is CC1(C)c2cc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cc5ccccc5c5ccccc45)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21.
What is the InChIKey of 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene?
The InChIKey is RPAUCIZFZIPEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38/c1-55(2)53-33-41(39-21-19-35-11-3-5-13-37(35)27-39)23-25-50(53)51-26-24-42(34-54(51)55)45-29-44(40-22-20-36-12-4-6-14-38(36)28-40)30-46(31-45)52-32-43-15-7-8-16-47(43)48-17-9-10-18-49(48)52/h3-34H,1-2H3.
What are the key properties of 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene?
9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene has a molecular weight of 698.91 g/mol, XLogP of 15.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-5-naphthalen-2-ylphenyl]phenanthrene is sourced from PubChem (CID 58569461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).