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

C47H38 — CID 123679036

IUPAC3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene
SMILESCC(C)Cc1cc2c(cc1-c1ccc3c(ccc4ccc5ccccc5c43)c1)C(C)(C)c1cc(-c3cccc4ccccc34)ccc1-2
InChIInChI=1S/C47H38/c1-29(2)24-36-26-43-41-23-21-35(38-15-9-12-30-10-5-7-13-37(30)38)27-44(41)47(3,4)45(43)28-42(36)34-20-22-40-33(25-34)19-18-32-17-16-31-11-6-8-14-39(31)46(32)40/h5-23,25-29H,24H2,1-4H3
InChIKeyVSUGGPZJUSEICR-UHFFFAOYSA-N
MW602.82 g/mol
LogP13.14
Rot. Bonds4

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

3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene (PubChem CID 123679036) has the molecular formula C47H38 and a molecular weight of 602.82 g/mol. Its IUPAC name is 3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene.

Molecular Properties

Compound Name3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene
PubChem CID123679036
Molecular FormulaC47H38
Molecular Weight602.82 g/mol
Exact Mass602.30
IUPAC Name3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene
SMILESCC(C)Cc1cc2c(cc1-c1ccc3c(ccc4ccc5ccccc5c43)c1)C(C)(C)c1cc(-c3cccc4ccccc34)ccc1-2
InChIInChI=1S/C47H38/c1-29(2)24-36-26-43-41-23-21-35(38-15-9-12-30-10-5-7-13-37(30)38)27-44(41)47(3,4)45(43)28-42(36)34-20-22-40-33(25-34)19-18-32-17-16-31-11-6-8-14-39(31)46(32)40/h5-23,25-29H,24H2,1-4H3
InChIKeyVSUGGPZJUSEICR-UHFFFAOYSA-N
XLogP13.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 513.14
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

6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
7-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-1-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 58569114
5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene
CID 58569538
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
2-(7-benzo[c]phenanthren-2-yl-9,9-dimethylfluoren-2-yl)benzo[c]phenanthrene
CID 123543063
6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
CID 59390153
5-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
CID 58569078
10,10-dimethyl-16-perylen-3-ylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123499931
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588
9,9-dimethyl-2-naphthalen-2-yl-7-(3-naphthalen-1-ylphenyl)fluorene
CID 59217063
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278

Frequently Asked Questions

What is the IUPAC name of 3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene?
The IUPAC name of 3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene (CID 123679036) is 3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene.
What is the SMILES notation for 3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene?
The canonical SMILES for 3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene is CC(C)Cc1cc2c(cc1-c1ccc3c(ccc4ccc5ccccc5c43)c1)C(C)(C)c1cc(-c3cccc4ccccc34)ccc1-2.
What is the InChIKey of 3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene?
The InChIKey is VSUGGPZJUSEICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38/c1-29(2)24-36-26-43-41-23-21-35(38-15-9-12-30-10-5-7-13-37(30)38)27-44(41)47(3,4)45(43)28-42(36)34-20-22-40-33(25-34)19-18-32-17-16-31-11-6-8-14-39(31)46(32)40/h5-23,25-29H,24H2,1-4H3.
What are the key properties of 3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene?
3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene has a molecular weight of 602.82 g/mol, XLogP of 13.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene is sourced from PubChem (CID 123679036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).