3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene

C50H38 — CID 123769360

IUPAC3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4ccc5ccc6ccccc6c5c4)cc(-c4cccc5c4C(C)(C)c4ccccc4-5)c3)c21
InChIInChI=1S/C50H38/c1-49(2)45-21-9-7-15-40(45)42-19-11-17-38(47(42)49)35-27-34(33-26-25-32-24-23-31-13-5-6-14-37(31)44(32)30-33)28-36(29-35)39-18-12-20-43-41-16-8-10-22-46(41)50(3,4)48(39)43/h5-30H,1-4H3
InChIKeyVSPWRABFNLAJKP-UHFFFAOYSA-N
MW638.85 g/mol
LogP13.61
Rot. Bonds3

About 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene

3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene (PubChem CID 123769360) has the molecular formula C50H38 and a molecular weight of 638.85 g/mol. Its IUPAC name is 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene.

Molecular Properties

Compound Name3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene
PubChem CID123769360
Molecular FormulaC50H38
Molecular Weight638.85 g/mol
Exact Mass638.30
IUPAC Name3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene
SMILESCC1(C)c2ccccc2-c2cccc(-c3cc(-c4ccc5ccc6ccccc6c5c4)cc(-c4cccc5c4C(C)(C)c4ccccc4-5)c3)c21
InChIInChI=1S/C50H38/c1-49(2)45-21-9-7-15-40(45)42-19-11-17-38(47(42)49)35-27-34(33-26-25-32-24-23-31-13-5-6-14-37(31)44(32)30-33)28-36(29-35)39-18-12-20-43-41-16-8-10-22-46(41)50(3,4)48(39)43/h5-30H,1-4H3
InChIKeyVSPWRABFNLAJKP-UHFFFAOYSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
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

9,9-dimethyl-1-naphthalen-1-ylfluorene
CID 144938636
3-[7-(9,9-dimethylfluoren-2-yl)phenanthren-2-yl]chrysene
CID 123737415
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683
4-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-1-ylphenyl)aniline
CID 170215708
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
5-(9,9-dimethylfluoren-1-yl)benzo[c]phenanthrene
CID 140710620
11,11-dimethyl-9-(10-phenanthren-3-ylanthracen-9-yl)benzo[a]fluorene
CID 58194555
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 91470717
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 144670680
10-[3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-11,11-dimethylbenzo[a]fluorene
CID 140724174
17,17-dimethyl-7-(6-phenanthren-2-ylnaphthalen-2-yl)hexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5(10),6,8,12,14,16(24),18,20,22-dodecaene
CID 123522129
10,10-dimethyl-16-(3-phenyl-5-triphenylen-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 160900630

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene?
The IUPAC name of 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene (CID 123769360) is 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene.
What is the SMILES notation for 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene?
The canonical SMILES for 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene is CC1(C)c2ccccc2-c2cccc(-c3cc(-c4ccc5ccc6ccccc6c5c4)cc(-c4cccc5c4C(C)(C)c4ccccc4-5)c3)c21.
What is the InChIKey of 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene?
The InChIKey is VSPWRABFNLAJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38/c1-49(2)45-21-9-7-15-40(45)42-19-11-17-38(47(42)49)35-27-34(33-26-25-32-24-23-31-13-5-6-14-37(31)44(32)30-33)28-36(29-35)39-18-12-20-43-41-16-8-10-22-46(41)50(3,4)48(39)43/h5-30H,1-4H3.
What are the key properties of 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene?
3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene has a molecular weight of 638.85 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 3-[3,5-bis(9,9-dimethylfluoren-1-yl)phenyl]phenanthrene is sourced from PubChem (CID 123769360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).