9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene

C49H34 — CID 58569626

IUPAC9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4c(-c5ccc6ccc(-c7cc8ccccc8c8ccccc78)cc6c5)cccc34)cc21
InChIInChI=1S/C49H34/c1-49(2)47-20-8-7-15-44(47)45-26-25-35(30-48(45)49)39-17-10-18-41-38(16-9-19-42(39)41)33-23-21-31-22-24-34(28-36(31)27-33)46-29-32-11-3-4-12-37(32)40-13-5-6-14-43(40)46/h3-30H,1-2H3
InChIKeyZSIAUTSWJQCEGS-UHFFFAOYSA-N
MW622.81 g/mol
LogP13.61
Rot. Bonds3

About 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene

9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene (PubChem CID 58569626) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene.

Molecular Properties

Compound Name9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
PubChem CID58569626
Molecular FormulaC49H34
Molecular Weight622.81 g/mol
Exact Mass622.27
IUPAC Name9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cccc4c(-c5ccc6ccc(-c7cc8ccccc8c8ccccc78)cc6c5)cccc34)cc21
InChIInChI=1S/C49H34/c1-49(2)47-20-8-7-15-44(47)45-26-25-35(30-48(45)49)39-17-10-18-41-38(16-9-19-42(39)41)33-23-21-31-22-24-34(28-36(31)27-33)46-29-32-11-3-4-12-37(32)40-13-5-6-14-43(40)46/h3-30H,1-2H3
InChIKeyZSIAUTSWJQCEGS-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

9-[7-[9,9-dimethyl-7-(7-phenanthren-9-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]phenanthrene
CID 58569088
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838
9-[2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 58569156
2-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]triphenylene
CID 58569633
2-(9,9-dimethylfluoren-2-yl)-9,10-dinaphthalen-2-ylanthracene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-1-ylphenyl)anthracene;9,10-dinaphthalen-2-yl-2-phenanthren-9-ylanthracene
CID 162036114
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
CID 123383419
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
3-(9,9-dimethylfluoren-2-yl)-6,12-dinaphthalen-2-ylchrysene
CID 58511730
3-[5-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]fluoranthene
CID 58569600
21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-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 58569858

Frequently Asked Questions

What is the IUPAC name of 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene?
The IUPAC name of 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene (CID 58569626) is 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene.
What is the SMILES notation for 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene?
The canonical SMILES for 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene is CC1(C)c2ccccc2-c2ccc(-c3cccc4c(-c5ccc6ccc(-c7cc8ccccc8c8ccccc78)cc6c5)cccc34)cc21.
What is the InChIKey of 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene?
The InChIKey is ZSIAUTSWJQCEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34/c1-49(2)47-20-8-7-15-44(47)45-26-25-35(30-48(45)49)39-17-10-18-41-38(16-9-19-42(39)41)33-23-21-31-22-24-34(28-36(31)27-33)46-29-32-11-3-4-12-37(32)40-13-5-6-14-43(40)46/h3-30H,1-2H3.
What are the key properties of 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene?
9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]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 9-[7-[5-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]phenanthrene is sourced from PubChem (CID 58569626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).